methyl (2S,4R)-1-[3-(cycloheptylcarbamoyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 719208
• 分子式: C17H28N2O5
• 平均质量: 340.41462
• 单一同位素质量: 340.19982201
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)NC1CCCCCC1)O
• InChI: InChI=1S/C17H28N2O5/c1-24-17(23)14-10-13(20)11-19(14)16(22)9-8-15(21)18-12-6-4-2-3-5-7-12/h12-14,20H,2-11H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: QAYZGDKYKDECDU-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0035673853
• LogD (pH = 7.4): -0.0035673166
• Log P: -0.0035672954
• 摩尔折射率: 86.9446 cm^3
• 极化性: 34.47027 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: 1.47
• LOG S: -2.94
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6