ethyl N-{[(2S,4S)-1-[(4-chlorophenyl)methanesulfonyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 530895
• 分子式: C15H20ClFN2O4S
• 平均质量: 378.8467032
• 单一同位素质量: 378.08163403
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)OCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1S(=O)(=O)Cc1ccc(cc1)Cl)F
• InChI: InChI=1S/C15H20ClFN2O4S/c1-2-23-15(20)18-8-14-7-13(17)9-19(14)24(21,22)10-11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: DKRFUYLRFPISCO-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-1-[(4-chlorophenyl)methanesulfonyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-1-[(4-chlorophenyl)methanesulfonyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl ({(2S,4S)-1-[(4-chlorobenzyl)sulfonyl]-4-fluoropyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.694934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5997303
• LogD (pH = 7.4): 1.59973
• Log P: 1.5997303
• 摩尔折射率: 88.0043 cm^3
• 极化性: 35.137424 Å^3
• 极化表面积: 75.71 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: 2.57
• LOG S: -4.16
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6