methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 346910
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCC(C)(C)C)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C19H26F2N2O3/c1-19(2,3)10-22-17(24)12-9-14(18(25)26-5)23(4)16(12)11-7-6-8-13(20)15(11)21/h6-8,12,14,16H,9-10H2,1-5H3,(H,22,24)/t12-,14-,16-/m0/s1
• InChIKey: AKEADLMGQHTAKS-NOLJZWGESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(2,2-dimethylpropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.390767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5657985
• LogD (pH = 7.4): 2.9123182
• Log P: 2.9191341
• 摩尔折射率: 93.7908 cm^3
• 极化性: 36.438236 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5