1-cyclopropyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 327631
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N1C(CC)CCCC1)c1c(C)cccc1
• Canonical SMILES: CCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N2O3/c1-3-17-9-6-7-13-24(17)20(26)14-23(19-10-5-4-8-16(19)2)15-21(27)25(22(23)28)18-11-12-18/h4-5,8,10,17-18H,3,6-7,9,11-15H2,1-2H3
• InChIKey: XYTMKNGGTVRMAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.79
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.13

JChem

• 摩尔折射率: 107.5678 cm^3
• 极化性: 41.860474 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
• Acid pKa: 18.56957
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9961946
• LogD (pH = 7.4): 2.9961948
• Log P: 2.9961948