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

• ChemBase编号: 646219
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(onc1CC(C)C)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)C1NCC2(C1)CCNCC2)C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)8-14-20-15(24-21-14)10-22(3)16(23)13-9-17(11-19-13)4-6-18-7-5-17/h12-13,18-19H,4-11H2,1-3H3
• InChIKey: QGCZWWIMPRWPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-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): -5.911841
• LogD (pH = 7.4): -4.463627
• Log P: 0.772065
• 摩尔折射率: 92.7364 cm^3
• 极化性: 35.803757 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.13
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5