methyl 3-{[(1R,3R)-3-aminocyclopentyl]sulfamoyl}thiophene-2-carboxylate

• ChemBase编号: 708545
• 分子式: C11H16N2O4S2
• 平均质量: 304.38574
• 单一同位素质量: 304.055149
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C11H16N2O4S2/c1-17-11(14)10-9(4-5-18-10)19(15,16)13-8-3-2-7(12)6-8/h4-5,7-8,13H,2-3,6,12H2,1H3/t7-,8-/m1/s1
• InChIKey: MMBHCVJDKGXYMT-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1R,3R)-3-aminocyclopentyl]sulfamoyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{[(1R,3R)-3-aminocyclopentyl]sulfamoyl}thiophene-2-carboxylate
• 别名: methyl 3-({[(1R*,3R*)-3-aminocyclopentyl]amino}sulfonyl)thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.683805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.475315
• LogD (pH = 7.4): -1.5140291
• Log P: -0.42180404
• 摩尔折射率: 71.7244 cm^3
• 极化性: 28.862417 Å^3
• 极化表面积: 98.49 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -0.72
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4