ethyl 5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 836003
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N4O5/c1-2-25-16(23)13-12(17-10-18-13)15(22)20-5-3-4-11(20)14(21)19-6-8-24-9-7-19/h10-11H,2-9H2,1H3,(H,17,18)/t11-/m0/s1
• InChIKey: USRGDKFAUJSLDD-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 6.3718443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9128436
• LogD (pH = 7.4): -1.6110641
• Log P: -0.8634493
• 摩尔折射率: 88.225 cm^3
• 极化性: 33.446846 Å^3
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.93
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 5