N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 587562
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCn1cnnc1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCn1cnnc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H23N5O3S/c1-10(2)11-6-18(22(3,20)21)7-12(11)16-13(19)4-5-17-8-14-15-9-17/h8-12H,4-7H2,1-3H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: DUQXIAPDKVOYLB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.015257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.850855
• LogD (pH = 7.4): -1.850583
• Log P: -1.8505795
• 摩尔折射率: 83.6525 cm^3
• 极化性: 32.420673 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.28
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5