N-[(3S,5S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 638160
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nccnc2)C1)Cc1nc(on1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1noc(n1)CC)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H23N7O3/c1-3-15-22-14(23-27-15)10-24-9-11(7-13(24)17(26)19-4-2)21-16(25)12-8-18-5-6-20-12/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,19,26)(H,21,25)/t11-,13-/m0/s1
• InChIKey: AVYUBFANLMIBBY-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.547593
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7774392
• LogD (pH = 7.4): -0.76700634
• Log P: -0.76687145
• 摩尔折射率: 97.0374 cm^3
• 极化性: 36.542965 Å^3
• 极化表面积: 126.14 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: 8
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.55
• 极化表面积: 126.14 Å^2
• 可自由旋转的化学键: 7