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

• ChemBase编号: 348848
• 分子式: C25H33FN2O5
• 平均质量: 460.5383232
• 单一同位素质量: 460.23735039
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1OCCC1)CC1CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CCC1)c1ccccc1F
• InChI: InChI=1S/C25H33FN2O5/c1-32-13-11-28-23(30)15-25(24(28)31,20-9-2-3-10-21(20)26)14-22(29)27(16-18-6-4-7-18)17-19-8-5-12-33-19/h2-3,9-10,18-19H,4-8,11-17H2,1H3
• InChIKey: NSPCUPMINRDDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9672065
• LogD (pH = 7.4): 1.9672068
• Log P: 1.9672068
• 摩尔折射率: 120.2882 cm^3
• 极化性: 46.737953 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.57
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9