N-[(2-fluorophenyl)methyl]-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide

• ChemBase编号: 860924
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(CN1C[C@](C(C1)(C)C)(C)O)NCc1ccccc1F
• InChI: InChI=1S/C16H23FN2O2/c1-15(2)10-19(11-16(15,3)21)9-14(20)18-8-12-6-4-5-7-13(12)17/h4-7,21H,8-11H2,1-3H3,(H,18,20)/t16-/m0/s1
• InChIKey: QWZJQZMZLADRHR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide
• 别名: N-(2-fluorobenzyl)-2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.0763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62536174
• LogD (pH = 7.4): 1.0493869
• Log P: 1.462413
• 摩尔折射率: 79.877 cm^3
• 极化性: 31.034592 Å^3
• 极化表面积: 52.57 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: 2.01
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4