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

• ChemBase编号: 555283
• 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)c2ncccc2)C1)Cc1nc(on1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1noc(n1)CC)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H24N6O3/c1-3-16-22-15(23-27-16)11-24-10-12(9-14(24)18(26)19-4-2)21-17(25)13-7-5-6-8-20-13/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,19,26)(H,21,25)/t12-,14-/m0/s1
• InChIKey: MPRPKZIGRGFGNU-JSGCOSHPSA-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl}pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.325729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45404363
• LogD (pH = 7.4): 0.4667315
• Log P: 0.4668957
• 摩尔折射率: 99.1943 cm^3
• 极化性: 37.390667 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: -0.43
• LOG S: -2.86
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7