N-[(3S,5S)-5-(ethylcarbamoyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 565841
• 分子式: C16H22N6O5
• 平均质量: 378.38308
• 单一同位素质量: 378.16516783
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nocc1
• InChI: InChI=1S/C16H22N6O5/c1-3-17-16(24)12-6-10(18-15(23)11-4-5-26-20-11)7-22(12)8-13-19-14(9-25-2)27-21-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,24)(H,18,23)/t10-,12-/m0/s1
• InChIKey: DSCNWRWWTLIVJM-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.413525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.72164094
• LogD (pH = 7.4): -0.7147621
• Log P: -0.71466976
• 摩尔折射率: 94.6197 cm^3
• 极化性: 35.20953 Å^3
• 极化表面积: 135.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -2.18
• LOG S: -1.41
• 极化表面积: 135.62 Å^2
• 可自由旋转的化学键: 8