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

• ChemBase编号: 667185
• 分子式: C32H36ClN3O3
• 平均质量: 546.09954
• 单一同位素质量: 545.24451971
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NC1Cc2c(C1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C32H36ClN3O3/c1-38-30-15-24-10-11-35(19-25(24)16-31(30)39-2)32(37)29-17-28(20-36(29)18-21-6-5-9-26(33)12-21)34-27-13-22-7-3-4-8-23(22)14-27/h3-9,12,15-16,27-29,34H,10-11,13-14,17-20H2,1-2H3/t28-,29-/m0/s1
• InChIKey: DTVASFDOQCJVFR-VMPREFPWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7662096
• LogD (pH = 7.4): 2.7801793
• Log P: 4.9946437
• 摩尔折射率: 155.338 cm^3
• 极化性: 60.425148 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: 5.17
• LOG S: -5.26
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5