methyl (2S,4R)-1-[2-(cycloheptylcarbamoyl)ethyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 571138
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCC(=O)NC1CCCCCC1)O
• InChI: InChI=1S/C16H28N2O4/c1-22-16(21)14-10-13(19)11-18(14)9-8-15(20)17-12-6-4-2-3-5-7-12/h12-14,19H,2-11H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: UCRHKHZGSGNBTK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[2-(cycloheptylcarbamoyl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[2-(cycloheptylcarbamoyl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-[3-(cycloheptylamino)-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.763371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57636565
• LogD (pH = 7.4): 0.5785994
• Log P: 0.65967166
• 摩尔折射率: 82.5641 cm^3
• 极化性: 32.89616 Å^3
• 极化表面积: 78.87 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: 1.55
• LOG S: -2.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6