1-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 325985
• 分子式: C14H21FN4O3S
• 平均质量: 344.4049432
• 单一同位素质量: 344.13183977
• SMILES: S(=O)(=O)(NC[C@H]1N(C(=O)Cc2cnccc2)C[C@H](C1)F)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1cccnc1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H21FN4O3S/c1-18(2)23(21,22)17-9-13-7-12(15)10-19(13)14(20)6-11-4-3-5-16-8-11/h3-5,8,12-13,17H,6-7,9-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: JNERVXMZWWTMFD-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: N'-{[(2S,4S)-4-fluoro-1-(pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.878305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3301477
• LogD (pH = 7.4): -1.2503855
• Log P: -1.2491108
• 摩尔折射率: 83.224 cm^3
• 极化性: 33.13532 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -0.64
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4