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

• ChemBase编号: 350568
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC1CC1)CC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C22H27FN2O4/c1-24-19(26)11-22(21(24)28,17-6-2-3-7-18(17)23)12-20(27)25(13-15-8-9-15)14-16-5-4-10-29-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3
• InChIKey: MLFRTRPIEBRJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.542408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5696132
• LogD (pH = 7.4): 1.5696137
• Log P: 1.5696137
• 摩尔折射率: 104.6437 cm^3
• 极化性: 40.515526 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.57
• LOG S: -3.6
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7