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

• ChemBase编号: 850990
• 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](NC(=O)c2ccncc2)C1)Cc1nc(no1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)CC)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H24N6O3/c1-3-15-22-16(27-23-15)11-24-10-13(9-14(24)18(26)20-4-2)21-17(25)12-5-7-19-8-6-12/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,20,26)(H,21,25)/t13-,14-/m0/s1
• InChIKey: KEIYUUDQEDMBCM-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.07876733
• Log P: 0.0797826
• 摩尔折射率: 99.5663 cm^3
• 极化性: 37.384922 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
• Acid pKa: 14.091173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.005286473

Provided by Chembridge

• Log P: -0.61
• LOG S: -2.7
• 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