(3R,5S)-1-benzyl-N-[(2,4-difluorophenyl)methyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 714350
• 分子式: C30H33F2N3O3
• 平均质量: 521.5981264
• 单一同位素质量: 521.24899837
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@H](C1)NCc1c(cc(cc1)F)F)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1F)F
• InChI: InChI=1S/C30H33F2N3O3/c1-37-28-12-21-10-11-34(18-23(21)13-29(28)38-2)30(36)27-15-25(19-35(27)17-20-6-4-3-5-7-20)33-16-22-8-9-24(31)14-26(22)32/h3-9,12-14,25,27,33H,10-11,15-19H2,1-2H3/t25-,27+/m1/s1
• InChIKey: JTVILPLXKASGFR-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[(2,4-difluorophenyl)methyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-benzyl-N-[(2,4-difluorophenyl)methyl]-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R,5S)-1-benzyl-N-(2,4-difluorobenzyl)-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): 1.4352515
• LogD (pH = 7.4): 3.2535033
• Log P: 4.2876863
• 摩尔折射率: 143.2312 cm^3
• 极化性: 55.07708 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: 4.68
• LOG S: -4.57
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6