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

• ChemBase编号: 703290
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-16-5-7-17(8-6-16)21-19(26)24-14-13-23(3)20(15-24)10-9-18(25)22(2)12-11-20/h5-8H,4,9-15H2,1-3H3,(H,21,26)
• InChIKey: PKXFWWUMPDCNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62639314
• LogD (pH = 7.4): 1.1032885
• Log P: 1.6459098
• 摩尔折射率: 104.6942 cm^3
• 极化性: 39.641766 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2