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

• ChemBase编号: 444058
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1OCCC1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C25H33FN2O4/c1-2-12-27(17-21-11-6-13-32-21)22(29)15-25(18-7-5-8-19(26)14-18)16-23(30)28(24(25)31)20-9-3-4-10-20/h5,7-8,14,20-21H,2-4,6,9-13,15-17H2,1H3
• InChIKey: BKDQEMRSRXKORD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0230684
• LogD (pH = 7.4): 3.0230687
• Log P: 3.0230687
• 摩尔折射率: 118.3875 cm^3
• 极化性: 46.012337 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: 4.04
• LOG S: -5.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6