6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 516014
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nc(N2CCC3(CC2)OCCCC3O)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C16H24N4O3/c1-19(2)15(22)12-10-17-11-14(18-12)20-7-5-16(6-8-20)13(21)4-3-9-23-16/h10-11,13,21H,3-9H2,1-2H3
• InChIKey: DMSCGILYMDJIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41533837
• LogD (pH = 7.4): -0.41533768
• Log P: -0.41533756
• 摩尔折射率: 86.8547 cm^3
• 极化性: 32.68589 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.48
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2