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

• ChemBase编号: 857646
• 分子式: C32H43N3O3
• 平均质量: 517.70212
• 单一同位素质量: 517.33044225
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCC1CCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCC1CCCCC1
• InChI: InChI=1S/C32H43N3O3/c1-37-30-16-25-12-13-34(20-26(25)17-31(30)38-2)32(36)29-18-27(33-19-22-8-4-3-5-9-22)21-35(29)28-14-23-10-6-7-11-24(23)15-28/h6-7,10-11,16-17,22,27-29,33H,3-5,8-9,12-15,18-21H2,1-2H3/t27-,29-/m0/s1
• InChIKey: FGGLPZFNVFQZCQ-YTMVLYRLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-N-(cyclohexylmethyl)-1-(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)-N-(cyclohexylmethyl)-1-(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)-N-(cyclohexylmethyl)-1-(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): 1.1684439
• LogD (pH = 7.4): 2.0608351
• Log P: 4.7804093
• 摩尔折射率: 151.6656 cm^3
• 极化性: 59.300644 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: 5.27
• LOG S: -5.14
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5