N-benzyl-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)acetamide

• ChemBase编号: 378934
• 分子式: C28H31FN2O3
• 平均质量: 462.5557432
• 单一同位素质量: 462.23187108
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1CC1)Cc1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C28H31FN2O3/c29-24-13-7-6-12-23(24)28(17-26(33)31(27(28)34)22-10-4-5-11-22)16-25(32)30(19-21-14-15-21)18-20-8-2-1-3-9-20/h1-3,6-9,12-13,21-22H,4-5,10-11,14-19H2
• InChIKey: ZAEXZFGPWULJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)acetamide
• 别名: N-benzyl-2-[1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(cyclopropylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.483305
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2301993
• LogD (pH = 7.4): 4.2302
• Log P: 4.2302
• 摩尔折射率: 127.4148 cm^3
• 极化性: 49.345474 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.69
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8