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

• ChemBase编号: 586928
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(noc1CN(C(=O)C1NCC2(C1)CCNCC2)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C18H24N6O2/c1-24(11-15-22-16(23-26-15)13-4-2-3-7-20-13)17(25)14-10-18(12-21-14)5-8-19-9-6-18/h2-4,7,14,19,21H,5-6,8-12H2,1H3
• InChIKey: XBFJVLAISIAZBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.2922955
• LogD (pH = 7.4): -4.8440814
• Log P: 0.39161062
• 摩尔折射率: 107.2177 cm^3
• 极化性: 37.901577 Å^3
• 极化表面积: 96.18 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: 7
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.96
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4