methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-{[5-(2-chlorophenyl)furan-2-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 437070
• 分子式: C30H37ClN6O4
• 平均质量: 581.10558
• 单一同位素质量: 580.25648137
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1oc(c2c(Cl)cccc2)cc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C30H37ClN6O4/c1-40-30(39)25-19-37(34-33-25)21-15-27(29(38)32-16-20-7-6-14-35-13-5-4-10-26(20)35)36(17-21)18-22-11-12-28(41-22)23-8-2-3-9-24(23)31/h2-3,8-9,11-12,19-21,26-27H,4-7,10,13-18H2,1H3,(H,32,38)/t20-,21-,26+,27-/m0/s1
• InChIKey: CBFMVAYEGLUPLM-XMODGQSNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-{[5-(2-chlorophenyl)furan-2-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-{[5-(2-chlorophenyl)furan-2-yl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-{[5-(2-chlorophenyl)-2-furyl]methyl}-5-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.435456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.037875
• LogD (pH = 7.4): 1.5219624
• Log P: 3.6781645
• 摩尔折射率: 166.9107 cm^3
• 极化性: 61.536526 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.32
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 8