ethyl 4-{2-[2-(benzylamino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 857551
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC1CCNCc1ccccc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCc2ccccc2)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-2-27-21(26)23-14-11-19(12-15-23)24-18(8-9-20(24)25)10-13-22-16-17-6-4-3-5-7-17/h3-7,18-19,22H,2,8-16H2,1H3
• InChIKey: UPEIMYPWVQQICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[2-(benzylamino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[2-(benzylamino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{2-[2-(benzylamino)ethyl]-5-oxo-1-pyrrolidinyl}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8418729
• LogD (pH = 7.4): -0.8914652
• Log P: 1.3536628
• 摩尔折射率: 105.1217 cm^3
• 极化性: 41.12906 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6