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

• ChemBase编号: 406799
• 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)N1C(CC)CCCC1)c1cc(F)ccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O3/c1-2-19-10-5-6-13-26(19)21(28)15-24(17-8-7-9-18(25)14-17)16-22(29)27(23(24)30)20-11-3-4-12-20/h7-9,14,19-20H,2-6,10-13,15-16H2,1H3
• InChIKey: JQURDRJCRVGWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574827
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5146124
• LogD (pH = 7.4): 3.514613
• Log P: 3.514613
• 摩尔折射率: 111.945 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.82
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4