ethyl 4-[(4-methoxyphenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 659363
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)(Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C24H32N2O5/c1-4-12-26-17-19(15-21(26)27)22(28)25-13-10-24(11-14-25,23(29)31-5-2)16-18-6-8-20(30-3)9-7-18/h4,6-9,19H,1,5,10-17H2,2-3H3
• InChIKey: JUMILDKOTLPYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9469061
• LogD (pH = 7.4): 1.9469064
• Log P: 1.9469064
• 摩尔折射率: 117.5786 cm^3
• 极化性: 45.65267 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -1.39
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6