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

• ChemBase编号: 518759
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)Cc1nc(on1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1noc(n1)CC)NC(=O)c1cccn1C
• InChI: InChI=1S/C18H26N6O3/c1-4-16-21-15(22-27-16)11-24-10-12(9-14(24)17(25)19-5-2)20-18(26)13-7-6-8-23(13)3/h6-8,12,14H,4-5,9-11H2,1-3H3,(H,19,25)(H,20,26)/t12-,14-/m0/s1
• InChIKey: YKXAYJTWJNVHLS-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]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.866331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43154344
• LogD (pH = 7.4): 0.44844565
• Log P: 0.44866547
• 摩尔折射率: 101.2562 cm^3
• 极化性: 37.75725 Å^3
• 极化表面积: 105.29 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.28
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 7