N-[(3S,4R)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 549801
• 分子式: C14H25N5O3S2
• 平均质量: 375.51
• 单一同位素质量: 375.13988169
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C14H25N5O3S2/c1-4-6-10-7-19(8-11(10)18-24(3,21)22)13(20)9-23-14-15-12(5-2)16-17-14/h10-11,18H,4-9H2,1-3H3,(H,15,16,17)/t10-,11-/m1/s1
• InChIKey: PABOPDCOKLOFMI-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.244104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99177885
• LogD (pH = 7.4): 0.93615687
• Log P: 0.99254936
• 摩尔折射率: 95.4304 cm^3
• 极化性: 37.238583 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 7