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

• ChemBase编号: 473770
• 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)c2cnccc2)C1)Cc1nc(on1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1noc(n1)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H24N6O3/c1-3-16-22-15(23-27-16)11-24-10-13(8-14(24)18(26)20-4-2)21-17(25)12-6-5-7-19-9-12/h5-7,9,13-14H,3-4,8,10-11H2,1-2H3,(H,20,26)(H,21,25)/t13-,14-/m0/s1
• InChIKey: VNJFNOWWDXURIO-KBPBESRZSA-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-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.838258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.061021425
• LogD (pH = 7.4): 0.0795431
• Log P: 0.0797826
• 摩尔折射率: 99.5663 cm^3
• 极化性: 37.38593 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: -0.21
• LOG S: -3.05
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7