2-fluoro-N-{3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 358718
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C14H17FN2O3/c15-12-4-2-1-3-11(12)14(20)16-7-5-13(19)17-8-6-10(18)9-17/h1-4,10,18H,5-9H2,(H,16,20)/t10-/m1/s1
• InChIKey: WKQWTEDWFFDTGW-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.248325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19623055
• LogD (pH = 7.4): -0.19623102
• Log P: -0.19623047
• 摩尔折射率: 71.508 cm^3
• 极化性: 26.916283 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.05
• LOG S: -2.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4