3-[2-(azocan-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 431244
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCCCCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCCCCC2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H31FN2O3/c25-19-10-8-9-18(15-19)24(16-21(28)26-13-6-2-1-3-7-14-26)17-22(29)27(23(24)30)20-11-4-5-12-20/h8-10,15,20H,1-7,11-14,16-17H2
• InChIKey: GTQMKZHRDJGUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azocan-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(azocan-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(1-azocanyl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.574833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4646525
• LogD (pH = 7.4): 3.4646528
• Log P: 3.4646528
• 摩尔折射率: 112.2042 cm^3
• 极化性: 43.458122 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.33
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4