N-(2-ethylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 785437
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H28N4O2/c1-3-15-6-4-5-7-16(15)21-18(25)23-13-12-22(2)19(14-23)9-8-17(24)20-11-10-19/h4-7H,3,8-14H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: OJRHZUBZIVCEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(2-ethylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(2-ethylphenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.462418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0143852
• LogD (pH = 7.4): 0.7459599
• Log P: 1.4222337
• 摩尔折射率: 99.7975 cm^3
• 极化性: 37.80248 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: 1.09
• LOG S: -2.64
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2