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

• ChemBase编号: 492643
• 分子式: C31H42ClN3O3
• 平均质量: 540.13648
• 单一同位素质量: 539.2914699
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NC1CCCCCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC1CCCCCCC1
• InChI: InChI=1S/C31H42ClN3O3/c1-37-29-16-23-13-14-34(20-24(23)17-30(29)38-2)31(36)28-18-27(33-26-11-6-4-3-5-7-12-26)21-35(28)19-22-9-8-10-25(32)15-22/h8-10,15-17,26-28,33H,3-7,11-14,18-21H2,1-2H3/t27-,28-/m0/s1
• InChIKey: APDICMNVCBGSRL-NSOVKSMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(3-chlorophenyl)methyl]-N-cyclooctyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-[(3-chlorophenyl)methyl]-N-cyclooctyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-3-amine
• 别名: (3S,5S)-1-(3-chlorobenzyl)-N-cyclooctyl-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): 2.3052003
• LogD (pH = 7.4): 2.8022513
• Log P: 5.570262
• 摩尔折射率: 153.2068 cm^3
• 极化性: 60.194187 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: 6.34
• LOG S: -4.32
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5