(2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(3-phenoxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 545508
• 分子式: C28H32ClN3O2
• 平均质量: 478.02558
• 单一同位素质量: 477.21830496
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C28H32ClN3O2/c1-20(2)31-28(33)27-16-24(19-32(27)18-22-9-6-10-23(29)14-22)30-17-21-8-7-13-26(15-21)34-25-11-4-3-5-12-25/h3-15,20,24,27,30H,16-19H2,1-2H3,(H,31,33)/t24-,27+/m1/s1
• InChIKey: RFUYHBMECPKDSA-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(3-phenoxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-isopropyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-N-isopropyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.665973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1086395
• LogD (pH = 7.4): 3.531525
• Log P: 5.207302
• 摩尔折射率: 137.2661 cm^3
• 极化性: 54.06485 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 6.39
• LOG S: -4.93
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8