N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 662464
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCc2nc(on2)C2CC2)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H20N4O5S/c22-13-6-7-21(10-13)27(24,25)14-3-1-2-12(8-14)16(23)18-9-15-19-17(26-20-15)11-4-5-11/h1-3,8,11,13,22H,4-7,9-10H2,(H,18,23)/t13-/m1/s1
• InChIKey: ONQBIQLBIXUQRQ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]benzamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.568917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3361669
• LogD (pH = 7.4): 0.3361667
• Log P: 0.33616698
• 摩尔折射率: 97.4226 cm^3
• 极化性: 37.12976 Å^3
• 极化表面积: 125.63 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: 7
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.57
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 5