1-[(1S)-1-{[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethan-1-one; bis(perchloric acid)

• ChemBase编号: 82006
• 分子式: C35H51Cl4N3O13
• 平均质量: 863.60374
• 单一同位素质量: 861.21759943
• SMILES: N1(CCc2cc(c(cc2[C@@H]1C[C@@H]1C[C@H]2N(CCc3c2cc(c(c3)OC)OC)C[C@@H]1CC)OC)OC)C(=O)CN(CCCl)CCCl.[Cl](=O)(=O)(=O)O.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.O[Cl](=O)(=O)=O.ClCCN(CC(=O)N1CCc2c([C@@H]1C[C@@H]1C[C@H]3N(C[C@@H]1CC)CCc1c3cc(OC)c(c1)OC)cc(c(c2)OC)OC)CCCl
• InChI: InChI=1S/C35H49Cl2N3O5.2ClHO4/c1-6-23-21-39-11-7-24-17-31(42-2)33(44-4)19-27(24)29(39)15-26(23)16-30-28-20-34(45-5)32(43-3)18-25(28)8-12-40(30)35(41)22-38(13-9-36)14-10-37;2*2-1(3,4)5/h17-20,23,26,29-30H,6-16,21-22H2,1-5H3;2*(H,2,3,4,5)/t23-,26-,29+,30-;;/m0../s1
• InChIKey: XOUMFRJBHHYLTE-ZEMDNFPKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S)-1-{[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethan-1-one; bis(perchloric acid)
• IUPAC传统名: 1-[(1S)-1-{[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethanone; bis(perchloric acid)
• 别名: 2-[di(2-chloroethyl)amino]-1-{1-[(3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoquinolinyl}-1-ethanone diperchlorate

登记号

• MDL号: MFCD01566354
• PubChem SID: 162069125
• PubChem CID: 71299457

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.770865
• LogD (pH = 7.4): 4.600237
• Log P: 5.3186774
• 摩尔折射率: 181.4322 cm^3
• 极化性: 70.62547 Å^3
• 极化表面积: 63.71 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false