(3R,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(4-phenylphenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-amine

• ChemBase编号: 657546
• 分子式: C38H41N3O3
• 平均质量: 587.75044
• 单一同位素质量: 587.31479219
• SMILES: N1(C(=O)[C@H]2N(C[C@@H](C2)NCc2ccc(c3ccccc3)cc2)C/C=C/c2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C38H41N3O3/c1-43-36-22-32-19-21-41(26-33(32)23-37(36)44-2)38(42)35-24-34(27-40(35)20-9-12-28-10-5-3-6-11-28)39-25-29-15-17-31(18-16-29)30-13-7-4-8-14-30/h3-18,22-23,34-35,39H,19-21,24-27H2,1-2H3/b12-9+/t34-,35+/m1/s1
• InChIKey: DFNQEHKFIBYFAL-CMTRXXCDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(4-phenylphenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(4-phenylphenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-amine
• 别名: (3R,5S)-N-(4-biphenylylmethyl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.081529
• LogD (pH = 7.4): 4.4559226
• Log P: 6.2594233
• 摩尔折射率: 178.2532 cm^3
• 极化性: 70.32995 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 6.91
• LOG S: -6.73
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8