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

• ChemBase编号: 704042
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(on1)COC)CC
• Canonical SMILES: COCc1onc(n1)CN1C[C@@H]([C@H](C1)NS(=O)(=O)CC)C1CC1
• InChI: InChI=1S/C14H24N4O4S/c1-3-23(19,20)17-12-7-18(6-11(12)10-4-5-10)8-13-15-14(9-21-2)22-16-13/h10-12,17H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: OONMJVBCDWMPSG-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.560144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24735396
• LogD (pH = 7.4): 0.039315183
• Log P: 0.044830035
• 摩尔折射率: 85.819 cm^3
• 极化性: 33.72795 Å^3
• 极化表面积: 97.56 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: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.31
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7