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

• ChemBase编号: 714649
• 分子式: C26H28ClN3O2
• 平均质量: 449.97242
• 单一同位素质量: 449.18700483
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H28ClN3O2/c1-28-26(31)25-15-21(18-30(25)17-20-9-5-6-13-24(20)27)29-16-19-8-7-12-23(14-19)32-22-10-3-2-4-11-22/h2-14,21,25,29H,15-18H2,1H3,(H,28,31)/t21-,25+/m1/s1
• InChIKey: IAJXOUVMVWVHJK-BWKNWUBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.341799
• LogD (pH = 7.4): 2.758523
• Log P: 4.433919
• 摩尔折射率: 128.0987 cm^3
• 极化性: 50.38106 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.55
• LOG S: -3.98
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8