(3aR,4aS,8aR,9aR)-3-({[(2,3-dimethoxyphenyl)methyl][3-(morpholin-4-yl)propyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase编号: 203295
• 分子式: C33H48N2O9
• 平均质量: 616.74222
• 单一同位素质量: 616.33598113
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(Cc1c(c(OC)ccc1)OC)CCCN1CCOCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1c(cccc1OC)CN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)CCCN1CCOCC1
• InChI: InChI=1S/C31H46N2O5.C2H2O4/c1-22-8-6-11-31(2)19-28-24(18-26(22)31)25(30(34)38-28)21-33(13-7-12-32-14-16-37-17-15-32)20-23-9-5-10-27(35-3)29(23)36-4;3-1(4)2(5)6/h5,9-10,24-26,28H,1,6-8,11-21H2,2-4H3;(H,3,4)(H,5,6)/t24-,25?,26+,28-,31-;/m1./s1
• InChIKey: HUNHFVJCHOIZRC-HFEQADRZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-3-({[(2,3-dimethoxyphenyl)methyl][3-(morpholin-4-yl)propyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC传统名: (3aR,4aS,8aR,9aR)-3-({[(2,3-dimethoxyphenyl)methyl][3-(morpholin-4-yl)propyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one; oxalic acid

登记号

• PubChem SID: 164259205
• PubChem CID: 52993933

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30104807
• LogD (pH = 7.4): 2.3744872
• Log P: 3.9135303
• 摩尔折射率: 149.3935 cm^3
• 极化性: 59.072304 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds