2-{[4-(methylsulfamoyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 851288
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1ccc(CN2C(C(=O)O)CC3(C2)CCNCC3)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C17H25N3O4S/c1-18-25(23,24)14-4-2-13(3-5-14)11-20-12-17(6-8-19-9-7-17)10-15(20)16(21)22/h2-5,15,18-19H,6-12H2,1H3,(H,21,22)
• InChIKey: HLVTVFAAHZWTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(methylsulfamoyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{[4-(methylsulfamoyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-{4-[(methylamino)sulfonyl]benzyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9613212
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.3125668
• LogD (pH = 7.4): -3.8176186
• Log P: -2.4716556
• 摩尔折射率: 95.1261 cm^3
• 极化性: 37.996716 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.07
• LOG S: -4.01
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4