benzyl (2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidine-1-carboxylate

• ChemBase编号: 713053
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)CNC(=O)N(C)C
• InChI: InChI=1S/C16H22FN3O3/c1-19(2)15(21)18-9-14-8-13(17)10-20(14)16(22)23-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: OLSPTJBZTWIFMS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidine-1-carboxylate
• 别名: benzyl (2S,4S)-2-({[(dimethylamino)carbonyl]amino}methyl)-4-fluoropyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.745267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1054561
• LogD (pH = 7.4): 1.1054561
• Log P: 1.1054561
• 摩尔折射率: 83.1962 cm^3
• 极化性: 32.024582 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.42
• LOG S: -2.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5