N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 486898
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)Nc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H26N4O2/c1-3-14-6-4-5-7-15(14)20-17(24)22-11-8-18(9-12-22)16(23)19-10-13-21(18)2/h4-7H,3,8-13H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: JUZKPBHLXMMOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(2-ethylphenyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.385212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.021213992
• LogD (pH = 7.4): 1.1791397
• Log P: 1.2608979
• 摩尔折射率: 95.3587 cm^3
• 极化性: 35.962803 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: 0.99
• LOG S: -2.46
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2