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

• ChemBase编号: 739156
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCC1CC1)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCC1CC1
• InChI: InChI=1S/C18H22F2N2O3/c1-22-14(18(24)25-2)8-12(17(23)21-9-10-6-7-10)16(22)11-4-3-5-13(19)15(11)20/h3-5,10,12,14,16H,6-9H2,1-2H3,(H,21,23)/t12-,14-,16-/m0/s1
• InChIKey: IWPOVXTUDAFHBD-NOLJZWGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7240719
• LogD (pH = 7.4): 2.0705914
• Log P: 2.0774074
• 摩尔折射率: 87.5905 cm^3
• 极化性: 33.902718 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: 2.42
• LOG S: -3.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5