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

• ChemBase编号: 575371
• 分子式: C34H36ClN3O3
• 平均质量: 570.12094
• 单一同位素质量: 569.24451971
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1ccc(Cl)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C34H36ClN3O3/c1-40-32-16-27-13-14-37(21-28(27)17-33(32)41-2)34(39)31-18-30(36-19-23-8-11-29(35)12-9-23)22-38(31)20-24-7-10-25-5-3-4-6-26(25)15-24/h3-12,15-17,30-31,36H,13-14,18-22H2,1-2H3/t30-,31-/m0/s1
• InChIKey: ZTGSNEVUHUNWND-CONSDPRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-N-[(4-chlorophenyl)methyl]-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-N-[(4-chlorophenyl)methyl]-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
• 别名: (3S,5S)-N-(4-chlorobenzyl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-(2-naphthylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2914073
• LogD (pH = 7.4): 3.8589575
• Log P: 5.5958037
• 摩尔折射率: 164.0534 cm^3
• 极化性: 65.15071 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: 6.29
• LOG S: -5.95
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6