(2S,4S)-N-ethyl-1-methyl-4-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamido}pyrrolidine-2-carboxamide

• ChemBase编号: 479325
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(noc1CCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC)c1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H24N6O3/c1-3-20-18(26)14-9-13(11-24(14)2)21-15(25)6-7-16-22-17(23-27-16)12-5-4-8-19-10-12/h4-5,8,10,13-14H,3,6-7,9,11H2,1-2H3,(H,20,26)(H,21,25)/t13-,14-/m0/s1
• InChIKey: PDIIYZGECSFPCH-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-methyl-4-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-methyl-4-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamido}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-methyl-4-{[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.73325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5640378
• LogD (pH = 7.4): -0.29394165
• Log P: -0.1844205
• 摩尔折射率: 109.8643 cm^3
• 极化性: 38.334908 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: -0.42
• LOG S: -2.87
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7