N-cyclopentyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 501382
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)NC1CCCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C16H28N4O2/c1-19-10-11-20(15(22)18-13-4-2-3-5-13)12-16(19)7-6-14(21)17-9-8-16/h13H,2-12H2,1H3,(H,17,21)(H,18,22)
• InChIKey: WEJFDQBCOQGMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-cyclopentyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6387281
• LogD (pH = 7.4): -0.8779175
• Log P: -0.19862294
• 摩尔折射率: 85.0101 cm^3
• 极化性: 33.10997 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.87
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1