N-[(3R,4S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 828695
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: c1(nc(on1)CC)N1C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C
• Canonical SMILES: CCc1onc(n1)N1C[C@@H]([C@H](C1)C(C)C)NC(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O4S/c1-5-14-17-15(18-23-14)19-8-11(10(2)3)12(9-19)16-13(20)6-7-24(4,21)22/h10-12H,5-9H2,1-4H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: WDQVGNODKAMRLL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-isopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-isopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.786825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23223588
• LogD (pH = 7.4): 0.23223722
• Log P: 0.23223725
• 摩尔折射率: 92.2328 cm^3
• 极化性: 35.21451 Å^3
• 极化表面积: 105.4 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: 1
• Log P: -0.81
• LOG S: -2.43
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7