N-(cyclobutylmethyl)-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 342137
• 分子式: C27H35FN2O4
• 平均质量: 470.5762032
• 单一同位素质量: 470.25808583
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1OCCC1)CC1CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C27H35FN2O4/c28-23-13-4-3-12-22(23)27(16-25(32)30(26(27)33)20-9-1-2-10-20)15-24(31)29(17-19-7-5-8-19)18-21-11-6-14-34-21/h3-4,12-13,19-21H,1-2,5-11,14-18H2
• InChIKey: MAQVJHWMGOLYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3688838
• LogD (pH = 7.4): 3.3688843
• Log P: 3.3688843
• 摩尔折射率: 125.6579 cm^3
• 极化性: 48.962093 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.51
• LOG S: -5.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8