N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 473351
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C20H30N4O3/c1-15-5-6-17(27-4)16(13-15)21-19(26)24-12-11-23(3)20(14-24)8-7-18(25)22(2)10-9-20/h5-6,13H,7-12,14H2,1-4H3,(H,21,26)
• InChIKey: HCKYHVVUUSWECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.876016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1978108
• LogD (pH = 7.4): 0.5241972
• Log P: 1.0436698
• 摩尔折射率: 106.5564 cm^3
• 极化性: 40.330723 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.22
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2