2-(3-methanesulfonylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 400256
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: N1(C(=O)c2cc(S(=O)(=O)C)ccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cccc(c1)S(=O)(=O)C)CCNCC2
• InChI: InChI=1S/C17H22N2O5S/c1-25(23,24)13-4-2-3-12(9-13)15(20)19-11-17(5-7-18-8-6-17)10-14(19)16(21)22/h2-4,9,14,18H,5-8,10-11H2,1H3,(H,21,22)
• InChIKey: JQOIGBZAWHHJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methanesulfonylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(3-methanesulfonylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[3-(methylsulfonyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9179084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.66212
• LogD (pH = 7.4): -2.6621149
• Log P: -2.6615016
• 摩尔折射率: 92.4042 cm^3
• 极化性: 36.378223 Å^3
• 极化表面积: 103.78 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: 6
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.97
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 3