(2S,4R)-N,1-dimethyl-4-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamido}pyrrolidine-2-carboxamide

• ChemBase编号: 315266
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(noc1CCCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)NC)c1ccncc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H24N6O3/c1-19-18(26)14-10-13(11-24(14)2)21-15(25)4-3-5-16-22-17(23-27-16)12-6-8-20-9-7-12/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,19,26)(H,21,25)/t13-,14+/m1/s1
• InChIKey: GSEBCMRHYWDVEQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,1-dimethyl-4-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-dimethyl-4-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamido}pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-dimethyl-4-{[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.892877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4781215
• LogD (pH = 7.4): -0.22104988
• Log P: -0.113965385
• 摩尔折射率: 109.7167 cm^3
• 极化性: 38.33343 Å^3
• 极化表面积: 113.25 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: 7
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.44
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7