(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-amine

• ChemBase编号: 577722
• 分子式: C35H43N3O4
• 平均质量: 569.73362
• 单一同位素质量: 569.32535687
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1cc(c(cc1C)OC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc(C)c(cc1C)CN[C@H]1C[C@H](N(C1)C1Cc2c(C1)cccc2)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C35H43N3O4/c1-22-13-32(40-3)23(2)12-27(22)19-36-29-18-31(38(21-29)30-14-24-8-6-7-9-25(24)15-30)35(39)37-11-10-26-16-33(41-4)34(42-5)17-28(26)20-37/h6-9,12-13,16-17,29-31,36H,10-11,14-15,18-21H2,1-5H3/t29-,31-/m0/s1
• InChIKey: PAVCGGFTLINTMH-SMCANUKXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7039368
• LogD (pH = 7.4): 3.370028
• Log P: 5.259771
• 摩尔折射率: 167.0788 cm^3
• 极化性: 64.617294 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.41
• LOG S: -5.9
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5