N-(3-chloro-4-fluorophenyl)-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-3-ylmethyl)propanediamide

• ChemBase编号: 858132
• 分子式: C20H20ClFN4O3
• 平均质量: 418.8492032
• 单一同位素质量: 418.12079642
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)CC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CC(=O)Nc1ccc(c(c1)Cl)F)Cc1cccnc1
• InChI: InChI=1S/C20H20ClFN4O3/c21-16-8-14(3-5-17(16)22)24-19(28)9-20(29)26(11-13-2-1-7-23-10-13)12-15-4-6-18(27)25-15/h1-3,5,7-8,10,15H,4,6,9,11-12H2,(H,24,28)(H,25,27)/t15-/m0/s1
• InChIKey: DIJFBFPWYDBKHX-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-3-ylmethyl)propanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-3-ylmethyl)propanediamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.9860325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2335007
• LogD (pH = 7.4): 1.3047636
• Log P: 1.3057743
• 摩尔折射率: 106.3167 cm^3
• 极化性: 40.16059 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.65
• LOG S: -2.36
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7