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

• ChemBase编号: 386739
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ncccc1)Cc1nc(no1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)C)NC(=O)Cc1ccccn1
• InChI: InChI=1S/C18H24N6O3/c1-3-19-18(26)15-8-14(10-24(15)11-17-21-12(2)23-27-17)22-16(25)9-13-6-4-5-7-20-13/h4-7,14-15H,3,8-11H2,1-2H3,(H,19,26)(H,22,25)/t14-,15-/m0/s1
• InChIKey: MCQPGLKTQBZMMQ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: -1.45
• LOG S: -0.69

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.366104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23762663
• LogD (pH = 7.4): -0.10743019
• Log P: -0.10558639
• 摩尔折射率: 98.6188 cm^3
• 极化性: 37.59093 Å^3
• 极化表面积: 113.25 Å^2