2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 847342
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H20N2O4S2/c1-10-8-16(9-14(10,18)11-4-5-11)12(17)7-15-22(19,20)13-3-2-6-21-13/h2-3,6,10-11,15,18H,4-5,7-9H2,1H3/t10-,14+/m1/s1
• InChIKey: PCUPZEJOFHXOJI-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3093468
• LogD (pH = 7.4): 0.29356027
• Log P: 0.3095528
• 摩尔折射率: 82.1854 cm^3
• 极化性: 33.202145 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.13
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4