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

• ChemBase编号: 477779
• 分子式: C33H36F3N3O3
• 平均质量: 579.6524496
• 单一同位素质量: 579.27087669
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C33H36F3N3O3/c1-41-30-15-24-10-11-38(19-25(24)16-31(30)42-2)32(40)29-17-27(37-18-21-6-5-9-26(12-21)33(34,35)36)20-39(29)28-13-22-7-3-4-8-23(22)14-28/h3-9,12,15-16,27-29,37H,10-11,13-14,17-20H2,1-2H3/t27-,29-/m0/s1
• InChIKey: BUMLXWTXIHYDCE-YTMVLYRLSA-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-{[3-(trifluoromethyl)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-{[3-(trifluoromethyl)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-[3-(trifluoromethyl)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7999446
• LogD (pH = 7.4): 3.5428379
• Log P: 5.2684474
• 摩尔折射率: 156.5069 cm^3
• 极化性: 59.50158 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: 5.43
• LOG S: -6.33
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5