(3S,5S)-N-[(2,5-difluorophenyl)methyl]-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: 369583
• 分子式: C32H35F2N3O3
• 平均质量: 547.6354064
• 单一同位素质量: 547.26464844
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1c(ccc(c1)F)F)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cc(F)ccc1F
• InChI: InChI=1S/C32H35F2N3O3/c1-39-30-14-22-9-10-36(18-24(22)15-31(30)40-2)32(38)29-16-26(35-17-23-11-25(33)7-8-28(23)34)19-37(29)27-12-20-5-3-4-6-21(20)13-27/h3-8,11,14-15,26-27,29,35H,9-10,12-13,16-19H2,1-2H3/t26-,29-/m0/s1
• InChIKey: HFXMCHJATUINLT-WNJJXGMVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-N-[(2,5-difluorophenyl)methyl]-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-[(2,5-difluorophenyl)methyl]-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-(2,5-difluorobenzyl)-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): 1.6604798
• LogD (pH = 7.4): 3.6351857
• Log P: 4.676003
• 摩尔折射率: 150.966 cm^3
• 极化性: 57.878933 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: 4.83
• LOG S: -5.42
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5