ethyl 4-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 384963
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC(C1)NC1CCN(C(=O)OCC)CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-20(25)22-12-9-17(10-13-22)21-18-14-19(24)23(15-18)11-8-16-6-4-3-5-7-16/h3-7,17-18,21H,2,8-15H2,1H3
• InChIKey: XDXMXXZACXIWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.841895
• LogD (pH = 7.4): -0.5906635
• Log P: 1.2937031
• 摩尔折射率: 100.2563 cm^3
• 极化性: 39.2911 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5