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

• ChemBase编号: 767887
• 分子式: C33H39N3O3S
• 平均质量: 557.74606
• 单一同位素质量: 557.27121312
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1ccc(SC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)SC
• InChI: InChI=1S/C33H39N3O3S/c1-38-31-16-25-12-13-35(20-26(25)17-32(31)39-2)33(37)30-18-27(34-19-22-8-10-29(40-3)11-9-22)21-36(30)28-14-23-6-4-5-7-24(23)15-28/h4-11,16-17,27-28,30,34H,12-15,18-21H2,1-3H3/t27-,30-/m0/s1
• InChIKey: RSKQQEYKEBFKII-FIBWVYCGSA-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-(methylsulfanyl)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-(methylsulfanyl)phenyl]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-(methylthio)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5095426
• LogD (pH = 7.4): 3.2123206
• Log P: 5.0188165
• 摩尔折射率: 163.2921 cm^3
• 极化性: 63.46048 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: 5.11
• LOG S: -5.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5