N-(2-methoxy-5-methylphenyl)-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 785175
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14-4-5-16(25-3)15(12-14)20-18(24)22-10-8-19(9-11-22)7-6-17(23)21(2)13-19/h4-5,12H,6-11,13H2,1-3H3,(H,20,24)
• InChIKey: ZRJJXUPXLCWHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.888545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.565056
• LogD (pH = 7.4): 1.5650429
• Log P: 1.5650562
• 摩尔折射率: 98.0576 cm^3
• 极化性: 36.964188 Å^3
• 极化表面积: 61.88 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: 1.46
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2