ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 729758
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(C(=O)N2CCN(C(=O)OCC)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O4/c1-2-26-18(25)21-8-6-20(7-9-21)17(24)15-10-16(23)22(13-15)12-14-4-3-5-19-11-14/h3-5,11,15H,2,6-10,12-13H2,1H3
• InChIKey: YOJZXQCDXLLMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.85223246
• LogD (pH = 7.4): -0.7809677
• Log P: -0.77995807
• 摩尔折射率: 94.0053 cm^3
• 极化性: 36.30094 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -1.96
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5