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

• ChemBase编号: 411669
• 分子式: C32H39N3O3
• 平均质量: 513.67036
• 单一同位素质量: 513.29914212
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cc(C)ccc1C
• InChI: InChI=1S/C32H39N3O3/c1-22-10-11-23(2)26(14-22)18-33-28-17-29(35(21-28)19-24-8-6-5-7-9-24)32(36)34-13-12-25-15-30(37-3)31(38-4)16-27(25)20-34/h5-11,14-16,28-29,33H,12-13,17-21H2,1-4H3/t28-,29-/m0/s1
• InChIKey: SQYYHVMAYBMMAW-VMPREFPWSA-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-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-benzyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-amine
• 别名: (3S,5S)-1-benzyl-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-(2,5-dimethylbenzyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.716792
• LogD (pH = 7.4): 3.0864596
• Log P: 5.029125
• 摩尔折射率: 152.8808 cm^3
• 极化性: 59.313 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: 5.35
• LOG S: -4.64
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6