2-{[(1-propylcyclobutyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 646719
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1(CCC1)CCC
• Canonical SMILES: CCCC1(CCC1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H24N2O4S2/c1-2-5-16(6-3-7-16)10-18-24(21,22)15-13(14(19)20)11-4-8-17-9-12(11)23-15/h17-18H,2-10H2,1H3,(H,19,20)
• InChIKey: RFYYEFJJMLSBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-propylcyclobutyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1-propylcyclobutyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1-propylcyclobutyl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8395033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15899216
• LogD (pH = 7.4): 0.058545478
• Log P: 0.15828866
• 摩尔折射率: 93.1193 cm^3
• 极化性: 36.96276 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6