2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 452599
• 分子式: C14H23N3O5S2
• 平均质量: 377.47952
• 单一同位素质量: 377.10791285
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sccc1S(=O)(=O)N)C
• InChI: InChI=1S/C14H23N3O5S2/c1-16(3-4-18)6-10-7-17(8-11(10)9-19)14(20)13-12(2-5-23-13)24(15,21)22/h2,5,10-11,18-19H,3-4,6-9H2,1H3,(H2,15,21,22)/t10-,11-/m1/s1
• InChIKey: APBDGQFXCOIXOK-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.6941805
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0354633
• LogD (pH = 7.4): -3.4410267
• Log P: -2.3865166
• 摩尔折射率: 92.1407 cm^3
• 极化性: 35.92163 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.57
• LOG S: -1.07
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 7