4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide

• ChemBase编号: 346170
• 分子式: C12H14ClFN2O2
• 平均质量: 272.7031632
• 单一同位素质量: 272.0727836
• SMILES: c1(C(=O)NC[C@H]2NC[C@H](C2)F)c(cc(cc1)Cl)O
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C12H14ClFN2O2/c13-7-1-2-10(11(17)3-7)12(18)16-6-9-4-8(14)5-15-9/h1-3,8-9,15,17H,4-6H2,(H,16,18)/t8-,9-/m0/s1
• InChIKey: XNFNDNPGDTWFGO-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide
• IUPAC传统名: 4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide
• 别名: 4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide

理论计算性质

Provided by Chembridge

• Log P: 2.17
• LOG S: -2.46
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 66.3802 cm^3
• 极化性: 25.455873 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.435654
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8668524
• LogD (pH = 7.4): 0.60229236
• Log P: 0.78278166