6-{3,9-diazaspiro[5.5]undecan-3-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 600881
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(N2CCC3(CC2)CCNCC3)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C16H25N5O/c1-20(2)15(22)13-11-18-12-14(19-13)21-9-5-16(6-10-21)3-7-17-8-4-16/h11-12,17H,3-10H2,1-2H3
• InChIKey: RQVGRIMQMJVKFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0092113
• LogD (pH = 7.4): -2.5360124
• Log P: 0.22173321
• 摩尔折射率: 87.382 cm^3
• 极化性: 32.84903 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.36
• LOG S: -1.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2