methyl (2S,4R)-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 640828
• 分子式: C16H20FNO4S
• 平均质量: 341.3977032
• 单一同位素质量: 341.10970735
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCSCc1ccc(cc1)F)O
• InChI: InChI=1S/C16H20FNO4S/c1-22-16(21)14-8-13(19)9-18(14)15(20)6-7-23-10-11-2-4-12(17)5-3-11/h2-5,13-14,19H,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: ADXWDZROHBXJAU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-{3-[(4-fluorobenzyl)thio]propanoyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3325377
• LogD (pH = 7.4): 1.3325377
• Log P: 1.3325377
• 摩尔折射率: 85.6766 cm^3
• 极化性: 33.417793 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7