4-chloro-2-({[(3R,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]amino}methyl)phenol

• ChemBase编号: 791814
• 分子式: C32H36ClN3O4
• 平均质量: 562.09894
• 单一同位素质量: 561.23943433
• SMILES: N1(C(=O)[C@H]2N(C[C@@H](C2)NCc2c(ccc(c2)Cl)O)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)NCc1cc(Cl)ccc1O
• InChI: InChI=1S/C32H36ClN3O4/c1-39-30-16-23-12-14-36(20-25(23)17-31(30)40-2)32(38)28-18-27(34-19-24-15-26(33)10-11-29(24)37)21-35(28)13-6-9-22-7-4-3-5-8-22/h3-11,15-17,27-28,34,37H,12-14,18-21H2,1-2H3/b9-6+/t27-,28+/m1/s1
• InChIKey: BMBZNQRDTQYDNO-YOJVWZLJSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({[(3R,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]amino}methyl)phenol
• IUPAC传统名: 4-chloro-2-({[(3R,5S)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]amino}methyl)phenol
• 别名: 4-chloro-2-[({(3R,5S)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-3-pyrrolidinyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.7650895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8818252
• LogD (pH = 7.4): 3.3434722
• Log P: 3.7919486
• 摩尔折射率: 159.9027 cm^3
• 极化性: 61.740036 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.37
• LOG S: -5.2
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7