8-[(4-methanesulfonylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 746880
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1ccc(CN2CCC3(CN(C(C(=O)O)C3)C)CC2)cc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-19-13-18(11-16(19)17(21)22)7-9-20(10-8-18)12-14-3-5-15(6-4-14)25(2,23)24/h3-6,16H,7-13H2,1-2H3,(H,21,22)
• InChIKey: BVNFMKBDJPGGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methanesulfonylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(4-methanesulfonylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[4-(methylsulfonyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5795585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0276458
• LogD (pH = 7.4): -1.9584906
• Log P: -1.9127082
• 摩尔折射率: 97.3698 cm^3
• 极化性: 38.683937 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.85
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4