1-methyl-8-[(3-methylphenyl)methanesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 788401
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(N1CCC2(C(CC(=O)N2C)C(=O)O)CC1)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H24N2O5S/c1-13-4-3-5-14(10-13)12-26(24,25)20-8-6-18(7-9-20)15(17(22)23)11-16(21)19(18)2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: FBMRFZVDRCUUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(3-methylphenyl)methanesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[(3-methylphenyl)methanesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(3-methylbenzyl)sulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7977364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.619076
• LogD (pH = 7.4): -3.1781123
• Log P: 0.08531045
• 摩尔折射率: 96.231 cm^3
• 极化性: 38.00345 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3