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

• ChemBase编号: 442595
• 分子式: C31H43N3O3
• 平均质量: 505.69142
• 单一同位素质量: 505.33044225
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@H](C1)NC1CCCCCCC1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC1CCCCCCC1
• InChI: InChI=1S/C31H43N3O3/c1-36-29-17-24-15-16-33(21-25(24)18-30(29)37-2)31(35)28-19-27(32-26-13-9-4-3-5-10-14-26)22-34(28)20-23-11-7-6-8-12-23/h6-8,11-12,17-18,26-28,32H,3-5,9-10,13-16,19-22H2,1-2H3/t27-,28+/m1/s1
• InChIKey: LLALPYOIDAPPJT-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-cyclooctyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-benzyl-N-cyclooctyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R,5S)-1-benzyl-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): 1.5740217
• LogD (pH = 7.4): 2.1958754
• Log P: 4.966217
• 摩尔折射率: 148.402 cm^3
• 极化性: 58.345676 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: 5.62
• LOG S: -4.06
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5