2-(3-chloro-4-hydroxyphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 721637
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: N1[C@@H](C[C@@H](C1)F)CNC(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C13H16ClFN2O2/c14-11-3-8(1-2-12(11)18)4-13(19)17-7-10-5-9(15)6-16-10/h1-3,9-10,16,18H,4-7H2,(H,17,19)/t9-,10-/m0/s1
• InChIKey: AVTHOOVLCYCENQ-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.886436
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7208949
• LogD (pH = 7.4): -0.19694309
• Log P: 0.1373201
• 摩尔折射率: 70.4316 cm^3
• 极化性: 27.49102 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.23
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4