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

• ChemBase编号: 592055
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CCCO)CC1)C(=O)NC
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2onc(n2)C(=O)NC)CCC1=O
• InChI: InChI=1S/C17H27N5O4/c1-18-16(25)15-19-13(26-20-15)11-21-8-5-17(6-9-21)4-3-14(24)22(12-17)7-2-10-23/h23H,2-12H2,1H3,(H,18,25)
• InChIKey: BNIMZQWFQXAWMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.635828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.130867
• LogD (pH = 7.4): -1.1043189
• Log P: -1.0472674
• 摩尔折射率: 96.4996 cm^3
• 极化性: 36.086987 Å^3
• 极化表面积: 111.8 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: 7
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.52
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6