N-{[(2S,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 844555
• 分子式: C12H18ClFN4O3S
• 平均质量: 352.8127232
• 单一同位素质量: 352.07721736
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1[C@@H](C[C@@H](C1)F)CNC(=O)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)S(=O)(=O)c1c(C)nn(c1Cl)C)CNC(=O)C
• InChI: InChI=1S/C12H18ClFN4O3S/c1-7-11(12(13)17(3)16-7)22(20,21)18-6-9(14)4-10(18)5-15-8(2)19/h9-10H,4-6H2,1-3H3,(H,15,19)/t9-,10-/m0/s1
• InChIKey: ZUUDMFLTDMYLHM-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: N-({(2S,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-fluoropyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.854487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8642825
• LogD (pH = 7.4): -0.8642646
• Log P: -0.86426425
• 摩尔折射率: 90.5407 cm^3
• 极化性: 31.252224 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.07
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3