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

• ChemBase编号: 442058
• 分子式: C16H19FN2O5
• 平均质量: 338.3308632
• 单一同位素质量: 338.12779994
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCNC(=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C16H19FN2O5/c1-24-16(23)13-8-12(20)9-19(13)14(21)6-7-18-15(22)10-2-4-11(17)5-3-10/h2-5,12-13,20H,6-9H2,1H3,(H,18,22)/t12-,13+/m1/s1
• InChIKey: BCDCUYGLKKIOCN-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36039707
• LogD (pH = 7.4): -0.36039686
• Log P: -0.36039683
• 摩尔折射率: 82.107 cm^3
• 极化性: 31.454176 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.46
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6