N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 836828
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC21CCNCC2)Cc1cnn(c1)C
• InChI: InChI=1S/C16H26N4O2/c1-19-11-13(10-18-19)12-20(7-8-22-2)15(21)14-9-16(14)3-5-17-6-4-16/h10-11,14,17H,3-9,12H2,1-2H3
• InChIKey: WQXKJAIOPHWFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.47084
• LogD (pH = 7.4): -2.7848454
• Log P: -0.25066033
• 摩尔折射率: 96.4719 cm^3
• 极化性: 32.974106 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6