methyl 3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 731094
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H22N2O5S2/c1-9(2)11-7-17(8-12(11)16-10(3)18)24(20,21)13-5-6-23-14(13)15(19)22-4/h5-6,9,11-12H,7-8H2,1-4H3,(H,16,18)/t11-,12+/m0/s1
• InChIKey: AQYRWWRPSDXUFF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 14.484405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.123963
• LogD (pH = 7.4): 1.123963
• Log P: 1.123963
• 摩尔折射率: 90.4507 cm^3
• 极化性: 35.930386 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5