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

• ChemBase编号: 356594
• 分子式: C34H41N3O3
• 平均质量: 539.70764
• 单一同位素质量: 539.31479219
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1c(ccc(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C34H41N3O3/c1-22-9-10-23(2)27(13-22)19-35-29-18-31(37(21-29)30-14-24-7-5-6-8-25(24)15-30)34(38)36-12-11-26-16-32(39-3)33(40-4)17-28(26)20-36/h5-10,13,16-17,29-31,35H,11-12,14-15,18-21H2,1-4H3/t29-,31-/m0/s1
• InChIKey: UKHNNQRPQYKHGG-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-[(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-[(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-(2,5-dimethylbenzyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8472269
• LogD (pH = 7.4): 3.4564874
• Log P: 5.417442
• 摩尔折射率: 160.6156 cm^3
• 极化性: 62.110947 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.49
• LOG S: -5.67
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5