1-methyl-2-oxo-N,3-diphenyl-1,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 519283
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)Nc1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-24-20(26)19(17-8-4-2-5-9-17)16-22(24)12-14-25(15-13-22)21(27)23-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3,(H,23,27)
• InChIKey: PYZCIDYDLNRSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N,3-diphenyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N,3-diphenyl-1,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 1-methyl-2-oxo-N,3-diphenyl-1,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4060252
• LogD (pH = 7.4): 2.4060247
• Log P: 2.4060252
• 摩尔折射率: 106.5678 cm^3
• 极化性: 40.418915 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2