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

• ChemBase编号: 414119
• 分子式: C22H27ClFN3O2
• 平均质量: 419.9200832
• 单一同位素质量: 419.17758302
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H27ClFN3O2/c1-29-10-9-25-22(28)21-12-20(26-13-16-5-7-19(24)8-6-16)15-27(21)14-17-3-2-4-18(23)11-17/h2-8,11,20-21,26H,9-10,12-15H2,1H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: UFSVOWDSSUZLOP-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06038531
• LogD (pH = 7.4): 1.3578712
• Log P: 3.0293584
• 摩尔折射率: 113.1178 cm^3
• 极化性: 44.08563 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -3.28
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8