2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 785938
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(ccn1C)NC(=O)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C15H24N4O3/c1-18-7-4-13(17-18)16-14(21)11-19-8-5-15(6-9-19)12(20)3-2-10-22-15/h4,7,12,20H,2-3,5-6,8-11H2,1H3,(H,16,17,21)
• InChIKey: JJLRDGBZTRUGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.392233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3290609
• LogD (pH = 7.4): -0.27622804
• Log P: -0.2148104
• 摩尔折射率: 95.4355 cm^3
• 极化性: 31.781126 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.03
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3