N-(cyclohexylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 538924
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N1(C(=O)NCC2CCCCC2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C18H32N4O2/c1-21-11-12-22(14-18(21)8-7-16(23)19-10-9-18)17(24)20-13-15-5-3-2-4-6-15/h15H,2-14H2,1H3,(H,19,23)(H,20,24)
• InChIKey: UPYJQDYKAARBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.489859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8791467
• LogD (pH = 7.4): -0.11833622
• Log P: 0.56095845
• 摩尔折射率: 94.3419 cm^3
• 极化性: 36.784527 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.0
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2