methyl 1-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 356345
• 分子式: C24H29FN2O5
• 平均质量: 444.4958632
• 单一同位素质量: 444.20605026
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)OC)CC1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C24H29FN2O5/c1-32-22(30)16-9-11-26(12-10-16)20(28)14-24(17-5-4-6-18(25)13-17)15-21(29)27(23(24)31)19-7-2-3-8-19/h4-6,13,16,19H,2-3,7-12,14-15H2,1H3
• InChIKey: HAFOYPLUNXGHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-4-carboxylate
• 别名: methyl 1-{[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.574833
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9441538
• LogD (pH = 7.4): 1.944154
• Log P: 1.944154
• 摩尔折射率: 114.0112 cm^3
• 极化性: 44.29827 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 1.76
• LOG S: -5.65
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5