(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(3-phenylpropyl)pyrrolidin-3-amine

• ChemBase编号: 841839
• 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)NCCCc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C34H41N3O3/c1-39-32-19-27-14-16-36(22-28(27)20-33(32)40-2)34(38)31-21-29(35-15-8-11-24-9-4-3-5-10-24)23-37(31)30-17-25-12-6-7-13-26(25)18-30/h3-7,9-10,12-13,19-20,29-31,35H,8,11,14-18,21-23H2,1-2H3/t29-,31+/m1/s1
• InChIKey: PYSYQNSOMWGKCP-VEEOACQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5146489
• LogD (pH = 7.4): 2.766955
• Log P: 5.123829
• 摩尔折射率: 159.8892 cm^3
• 极化性: 62.19372 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 5.1
• LOG S: -5.76
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7