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

• ChemBase编号: 640471
• 分子式: C13H19N3O5S2
• 平均质量: 361.43706
• 单一同位素质量: 361.07661272
• SMILES: c1(S(=O)(=O)N[C@@H](C(=O)N)C(C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC([C@H](C(=O)N)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H19N3O5S2/c1-6(2)10(11(14)17)16-23(20,21)13-9(12(18)19)7-3-4-15-5-8(7)22-13/h6,10,15-16H,3-5H2,1-2H3,(H2,14,17)(H,18,19)/t10-/m1/s1
• InChIKey: PENRITDFULKYRX-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R)-1-carbamoyl-2-methylpropyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1R)-1-carbamoyl-2-methylpropyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1R)-1-(aminocarbonyl)-2-methylpropyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.8393455
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2059886
• LogD (pH = 7.4): -2.3079035
• Log P: -2.206677
• 摩尔折射率: 84.3725 cm^3
• 极化性: 33.50337 Å^3
• 极化表面积: 138.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.72
• LOG S: -2.53
• 极化表面积: 138.59 Å^2
• 可自由旋转的化学键: 5