2-(2-chloro-4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 540262
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: c1(c(CC(=O)NCC2(CCNC2)O)ccc(c1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCC1(O)CNCC1
• InChI: InChI=1S/C13H16ClFN2O2/c14-11-6-10(15)2-1-9(11)5-12(18)17-8-13(19)3-4-16-7-13/h1-2,6,16,19H,3-5,7-8H2,(H,17,18)
• InChIKey: BFFPZBBCFBBBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.457538
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6413913
• LogD (pH = 7.4): -2.2344193
• Log P: 0.59193933
• 摩尔折射率: 70.5786 cm^3
• 极化性: 27.466516 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: -0.26
• LOG S: -2.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4