3-methanesulfonyl-N-[(3R,4S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide

• ChemBase编号: 581927
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: n1c(onc1C)CN1C[C@H](NC(=O)CCS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)Cc1onc(n1)C
• InChI: InChI=1S/C15H26N4O4S/c1-4-5-12-8-19(10-15-16-11(2)18-23-15)9-13(12)17-14(20)6-7-24(3,21)22/h12-13H,4-10H2,1-3H3,(H,17,20)/t12-,13-/m0/s1
• InChIKey: KEPMOQVJNUHCAV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-N-[(3R,4S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-methanesulfonyl-N-[(3R,4S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide
• 别名: N-{(3R*,4S*)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.796942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62872607
• LogD (pH = 7.4): -0.387477
• Log P: -0.38334358
• 摩尔折射率: 91.3371 cm^3
• 极化性: 35.585026 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.87
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8