N,N-dimethyl-6-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyrazine-2-carboxamide

• ChemBase编号: 852752
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(C(=O)N(C)C)cnc2)CC1
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C16H23N5O2/c1-19(2)14(22)12-9-17-10-13(18-12)21-8-6-16(11-21)5-4-7-20(3)15(16)23/h9-10H,4-8,11H2,1-3H3
• InChIKey: WLRDGNDUVMFRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12384688
• LogD (pH = 7.4): -0.12384587
• Log P: -0.12384585
• 摩尔折射率: 87.599 cm^3
• 极化性: 32.571262 Å^3
• 极化表面积: 69.64 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: -0.48
• LOG S: -2.42
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2