5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 537415
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H27N5O3/c1-19-17(25)16-20-14(26-21-16)10-22-8-2-6-18(11-22)7-5-15(24)23(12-18)9-13-3-4-13/h13H,2-12H2,1H3,(H,19,25)
• InChIKey: GZNMGUDUCVLTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51136285
• LogD (pH = 7.4): 0.42627946
• Log P: 0.47102115
• 摩尔折射率: 97.1299 cm^3
• 极化性: 36.535355 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5