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

• ChemBase编号: 377003
• 分子式: C24H31FN2O5
• 平均质量: 446.5117432
• 单一同位素质量: 446.22170032
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1CC1)CC1OCCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CC1)c1ccccc1F
• InChI: InChI=1S/C24H31FN2O5/c1-31-12-10-27-22(29)14-24(23(27)30,19-6-2-3-7-20(19)25)13-21(28)26(15-17-8-9-17)16-18-5-4-11-32-18/h2-3,6-7,17-18H,4-5,8-16H2,1H3
• InChIKey: CUOPKECDRITEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclopropylmethyl)-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): 1.5226377
• LogD (pH = 7.4): 1.5226382
• Log P: 1.5226382
• 摩尔折射率: 115.6872 cm^3
• 极化性: 44.90737 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: 2.76
• LOG S: -3.2
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9