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

• ChemBase编号: 361647
• 分子式: C35H43N3O3
• 平均质量: 553.73422
• 单一同位素质量: 553.33044225
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1ccc(cc1)C(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C35H43N3O3/c1-23(2)25-11-9-24(10-12-25)20-36-30-19-32(38(22-30)31-15-26-7-5-6-8-27(26)16-31)35(39)37-14-13-28-17-33(40-3)34(41-4)18-29(28)21-37/h5-12,17-18,23,30-32,36H,13-16,19-22H2,1-4H3/t30-,32-/m0/s1
• InChIKey: ZRJWBMVEVUXUDU-CDZUIXILSA-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-(propan-2-yl)phenyl]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-isopropylphenyl)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-isopropylbenzyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.089427
• LogD (pH = 7.4): 3.7284832
• Log P: 5.635608
• 摩尔折射率: 164.724 cm^3
• 极化性: 64.03282 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 5.97
• LOG S: -6.18
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5