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

• ChemBase编号: 605322
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCC1CC1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCC1CC1
• InChI: InChI=1S/C18H23FN2O3/c1-21-15(18(23)24-2)9-13(17(22)20-10-11-7-8-11)16(21)12-5-3-4-6-14(12)19/h3-6,11,13,15-16H,7-10H2,1-2H3,(H,20,22)/t13-,15-,16-/m0/s1
• InChIKey: HARZMPCGTMXPAB-BPUTZDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1206152
• LogD (pH = 7.4): 1.9054911
• Log P: 1.9347054
• 摩尔折射率: 87.3741 cm^3
• 极化性: 34.162354 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: 2.35
• LOG S: -2.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5