(3R,5S)-1-[(3-chlorophenyl)methyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-amine

• ChemBase编号: 447469
• 分子式: C33H40ClN3O4
• 平均质量: 578.1414
• 单一同位素质量: 577.27073446
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C33H40ClN3O4/c1-21-22(2)30(39-3)10-9-25(21)17-35-28-16-29(37(20-28)18-23-7-6-8-27(34)13-23)33(38)36-12-11-24-14-31(40-4)32(41-5)15-26(24)19-36/h6-10,13-15,28-29,35H,11-12,16-20H2,1-5H3/t28-,29+/m1/s1
• InChIKey: FFSOHYUDYWJJAX-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3-chlorophenyl)methyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-[(3-chlorophenyl)methyl]-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-amine
• 别名: (3R,5S)-1-(3-chlorobenzyl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-(4-methoxy-2,3-dimethylbenzyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.312083
• LogD (pH = 7.4): 3.6108148
• Log P: 5.4754987
• 摩尔折射率: 164.1488 cm^3
• 极化性: 63.67047 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 5.93
• LOG S: -5.36
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6