N-{[(2S,4S)-4-fluoro-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylbutanamide

• ChemBase编号: 618977
• 分子式: C15H23FN4O2S
• 平均质量: 342.4321232
• 单一同位素质量: 342.15257522
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)CC(C)(C)C)c(nns1)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1snnc1C)CNC(=O)CC(C)(C)C
• InChI: InChI=1S/C15H23FN4O2S/c1-9-13(23-19-18-9)14(22)20-8-10(16)5-11(20)7-17-12(21)6-15(2,3)4/h10-11H,5-8H2,1-4H3,(H,17,21)/t10-,11-/m0/s1
• InChIKey: DBOJKEOBOGHLRU-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylbutanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylbutanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]pyrrolidin-2-yl}methyl)-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 14.524088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0867773
• LogD (pH = 7.4): 1.0867777
• Log P: 1.0867777
• 摩尔折射率: 86.0856 cm^3
• 极化性: 32.46802 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5