N,N-dimethyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyrazine-2-carboxamide

• ChemBase编号: 756794
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc(N2CCC3(CC2)CCOCC3)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C16H24N4O2/c1-19(2)15(21)13-11-17-12-14(18-13)20-7-3-16(4-8-20)5-9-22-10-6-16/h11-12H,3-10H2,1-2H3
• InChIKey: IMRQXKVVDXSRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-(3-oxa-9-azaspiro[5.5]undec-9-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5391603
• LogD (pH = 7.4): 0.5391611
• Log P: 0.53916115
• 摩尔折射率: 85.7011 cm^3
• 极化性: 32.03247 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.0
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2