5-{[(3R,4S)-3-(3-methoxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 412417
• 分子式: C16H27N5O4
• 平均质量: 353.41668
• 单一同位素质量: 353.20630437
• SMILES: c1(nc(on1)CN1C[C@@H]([C@@H](NC(=O)CCOC)C1)C(C)C)C(=O)NC
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C16H27N5O4/c1-10(2)11-7-21(8-12(11)18-13(22)5-6-24-4)9-14-19-15(20-25-14)16(23)17-3/h10-12H,5-9H2,1-4H3,(H,17,23)(H,18,22)/t11-,12+/m1/s1
• InChIKey: NPKVKGFHRCYMDH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-(3-methoxypropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(3S,4R)-3-isopropyl-4-(3-methoxypropanamido)pyrrolidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({(3S*,4R*)-3-isopropyl-4-[(3-methoxypropanoyl)amino]-1-pyrrolidinyl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.633259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.083612
• LogD (pH = 7.4): -0.22300455
• Log P: -0.18685114
• 摩尔折射率: 92.8588 cm^3
• 极化性: 35.039402 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.95
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 8