1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 365022
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2cnccc2)CCCC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C28H33N3O3/c1-20-9-2-5-13-23(20)28(18-26(33)31(27(28)34)22-11-3-4-12-22)17-25(32)30-16-7-6-14-24(30)21-10-8-15-29-19-21/h2,5,8-10,13,15,19,22,24H,3-4,6-7,11-12,14,16-18H2,1H3
• InChIKey: YCQCXTPNZQKIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.56958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4442055
• LogD (pH = 7.4): 3.5118496
• Log P: 3.5128026
• 摩尔折射率: 129.9529 cm^3
• 极化性: 50.55049 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.65
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5