N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 638152
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1NCC2(C1)CCNCC2)CC
• Canonical SMILES: CCN(C(=O)C1NCC2(C1)CCNCC2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-23(11-15-21-16(25-22-15)9-13(2)3)17(24)14-10-18(12-20-14)5-7-19-8-6-18/h13-14,19-20H,4-12H2,1-3H3
• InChIKey: OPTUGGGFNRZIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5620213
• LogD (pH = 7.4): -4.1134753
• Log P: 1.1218491
• 摩尔折射率: 97.485 cm^3
• 极化性: 37.640697 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 0.74
• LOG S: -2.38
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6