ethyl 4-{[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 795209
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CC(C1)NC1CCN(C(=O)OCC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O4/c1-3-26-19(24)21-9-7-14(8-10-21)20-15-11-18(23)22(13-15)16-5-4-6-17(12-16)25-2/h4-6,12,14-15,20H,3,7-11,13H2,1-2H3
• InChIKey: VYTVBCYEGOINDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 18.940529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2538602
• LogD (pH = 7.4): -0.7772658
• Log P: 0.78085595
• 摩尔折射率: 97.1295 cm^3
• 极化性: 38.133915 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6