N-{[(2S,4S)-4-fluoro-1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 478240
• 分子式: C15H22FN3O4S
• 平均质量: 359.4162832
• 单一同位素质量: 359.13150542
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC[C@H]1N(C(=O)C2(CC2)C)C[C@H](C1)F
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)C1(C)CC1)CNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H22FN3O4S/c1-9-13(10(2)23-18-9)24(21,22)17-7-12-6-11(16)8-19(12)14(20)15(3)4-5-15/h11-12,17H,4-8H2,1-3H3/t11-,12-/m0/s1
• InChIKey: ORJPMIALWMLJJZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(1-methylcyclopropyl)carbonyl]pyrrolidin-2-yl}methyl)-3,5-dimethylisoxazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.154565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28788334
• LogD (pH = 7.4): 0.22697064
• Log P: 0.28873762
• 摩尔折射率: 85.3233 cm^3
• 极化性: 33.215946 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.42
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4