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

• ChemBase编号: 835432
• 分子式: C22H27ClFN3O
• 平均质量: 403.9206832
• 单一同位素质量: 403.1826684
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27ClFN3O/c1-15(2)26-22(28)21-11-20(25-12-16-6-8-19(24)9-7-16)14-27(21)13-17-4-3-5-18(23)10-17/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,26,28)/t20-,21+/m1/s1
• InChIKey: CKEGYIGRVBBALO-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7515545
• LogD (pH = 7.4): 2.1777365
• Log P: 3.849717
• 摩尔折射率: 111.2417 cm^3
• 极化性: 43.379395 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.43
• LOG S: -3.73
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6