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

• ChemBase编号: 532100
• 分子式: C36H39N3O4
• 平均质量: 577.71256
• 单一同位素质量: 577.29405674
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C36H39N3O4/c1-41-34-19-28-16-17-38(24-29(28)20-35(34)42-2)36(40)33-21-30(25-39(33)23-26-10-5-3-6-11-26)37-22-27-12-9-15-32(18-27)43-31-13-7-4-8-14-31/h3-15,18-20,30,33,37H,16-17,21-25H2,1-2H3/t30-,33-/m0/s1
• InChIKey: SSKBOBJNZSHUMS-DITALETJSA-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-[(3-phenoxyphenyl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-benzyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(3-phenoxyphenyl)methyl]pyrrolidin-3-amine
• 别名: (3S,5S)-1-benzyl-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-(3-phenoxybenzyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2770214
• LogD (pH = 7.4): 3.818186
• Log P: 5.5025697
• 摩尔折射率: 169.0392 cm^3
• 极化性: 66.11261 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 6.5
• LOG S: -5.47
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8