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

• ChemBase编号: 377360
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(CC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1OC
• InChI: InChI=1S/C25H34N2O4/c1-3-18-10-8-9-15-26(18)22(28)16-25(20-13-6-7-14-21(20)31-2)17-23(29)27(24(25)30)19-11-4-5-12-19/h6-7,13-14,18-19H,3-5,8-12,15-17H2,1-2H3
• InChIKey: JLVCJPXVIHMTAA-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-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-3-(2-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2142391
• LogD (pH = 7.4): 3.2142396
• Log P: 3.2142396
• 摩尔折射率: 118.1918 cm^3
• 极化性: 46.301704 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.05
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4