N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propanamide

• ChemBase编号: 517668
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H23FN2O2/c1-12-10-19(11-16(12,2)21)8-7-15(20)18-9-13-3-5-14(17)6-4-13/h3-6,12,21H,7-11H2,1-2H3,(H,18,20)/t12-,16+/m1/s1
• InChIKey: JXBNWJAGSHBNHJ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.293684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2050745
• LogD (pH = 7.4): -1.0151222
• Log P: 1.207074
• 摩尔折射率: 80.2335 cm^3
• 极化性: 31.034737 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5