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

• ChemBase编号: 829762
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(O)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1O)C
• InChI: InChI=1S/C22H28ClN3O2/c1-15(2)25-22(28)20-11-19(24-12-17-7-3-4-9-21(17)27)14-26(20)13-16-6-5-8-18(23)10-16/h3-10,15,19-20,24,27H,11-14H2,1-2H3,(H,25,28)/t19-,20+/m1/s1
• InChIKey: DBBFQZAFIRKNNP-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.313866
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2514356
• LogD (pH = 7.4): 1.4910704
• Log P: 2.3308504
• 摩尔折射率: 113.0062 cm^3
• 极化性: 44.330143 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.62
• LOG S: -2.96
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6