(1R,4S)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 562915
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H23N3O4/c1-15(2)16(3)7-8-17(15,14(22)23-16)13(21)20(4)9-11-18-12(19-24-11)10-5-6-10/h10H,5-9H2,1-4H3/t16-,17+/m1/s1
• InChIKey: WERLEIOZAGUVDI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,1,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9923003
• LogD (pH = 7.4): 1.9923003
• Log P: 1.9923003
• 摩尔折射率: 85.3432 cm^3
• 极化性: 32.873707 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.86
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4