3-({1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 836425
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-18(2)24(22,23)10-4-8-19-9-7-15(13-19)11-14-5-3-6-16(12-14)17(20)21/h3,5-6,12,15H,4,7-11,13H2,1-2H3,(H,20,21)
• InChIKey: SLMCIDKDTYQYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-[(1-{3-[(dimethylamino)sulfonyl]propyl}-3-pyrrolidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9022684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5877461
• LogD (pH = 7.4): -1.5873528
• Log P: -1.5818677
• 摩尔折射率: 94.8334 cm^3
• 极化性: 37.12462 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7