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

• ChemBase编号: 438047
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)S(=O)(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21)
• InChIKey: ULXWWFHNJYBZIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3213431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4705555
• LogD (pH = 7.4): -1.4706166
• Log P: -1.4705415
• 摩尔折射率: 91.1087 cm^3
• 极化性: 36.430916 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.53
• LOG S: -5.15
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3