(1R,4S)-N-ethyl-1,7,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 632451
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-7-22(11-13-20-14(26-21-13)10-12(2)3)15(23)19-9-8-18(6,17(19,4)5)25-16(19)24/h12H,7-11H2,1-6H3/t18-,19+/m1/s1
• InChIKey: VXDVDIXUGHQQAB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-ethyl-1,7,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-ethyl-1,7,7-trimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1,7,7-trimethyl-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): 3.0040271
• LogD (pH = 7.4): 3.0040271
• Log P: 3.0040271
• 摩尔折射率: 96.4691 cm^3
• 极化性: 37.244793 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.59
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6