N-[(3R,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 700972
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(no1)COC)C
• Canonical SMILES: COCc1noc(n1)CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H22N4O4S/c1-20-8-12-14-13(21-15-12)7-17-5-10(9-3-4-9)11(6-17)16-22(2,18)19/h9-11,16H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: XSWVJQGZQZHQSK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.446732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2248433
• LogD (pH = 7.4): -0.44806385
• Log P: -0.41895536
• 摩尔折射率: 80.9466 cm^3
• 极化性: 31.903822 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.76
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6