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

• ChemBase编号: 824912
• 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)NCc1cc(F)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)F
• InChI: InChI=1S/C22H27ClFN3O2/c1-29-9-8-25-22(28)21-12-20(26-13-16-4-3-7-19(24)11-16)15-27(21)14-17-5-2-6-18(23)10-17/h2-7,10-11,20-21,26H,8-9,12-15H2,1H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: XJZRWAPSQKVOTG-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03515779
• LogD (pH = 7.4): 1.4266924
• Log P: 3.0293584
• 摩尔折射率: 113.1178 cm^3
• 极化性: 44.085613 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