(3S,5S)-1-benzyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-{[4-(dimethylamino)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 593903
• 分子式: C32H40N4O3
• 平均质量: 528.685
• 单一同位素质量: 528.31004116
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C32H40N4O3/c1-34(2)28-12-10-23(11-13-28)19-33-27-18-29(36(22-27)20-24-8-6-5-7-9-24)32(37)35-15-14-25-16-30(38-3)31(39-4)17-26(25)21-35/h5-13,16-17,27,29,33H,14-15,18-22H2,1-4H3/t27-,29-/m0/s1
• InChIKey: YBEBVLVMRYJFCK-YTMVLYRLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-benzyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-{[4-(dimethylamino)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-benzyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-{[4-(dimethylamino)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S,5S)-1-benzyl-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-[4-(dimethylamino)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7525558
• LogD (pH = 7.4): 2.1490343
• Log P: 4.1103263
• 摩尔折射率: 157.227 cm^3
• 极化性: 60.6 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.73
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6