3-(2-methylphenyl)-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 329985
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(C)CCCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1cccnc1)(CC(=O)N1CCCCC1C)c1ccccc1C
• InChI: InChI=1S/C25H29N3O3/c1-18-8-3-4-11-21(18)25(14-22(29)27-13-6-5-9-19(27)2)15-23(30)28(24(25)31)17-20-10-7-12-26-16-20/h3-4,7-8,10-12,16,19H,5-6,9,13-15,17H2,1-2H3
• InChIKey: ZWAHLPOYPWPNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4431303
• LogD (pH = 7.4): 2.5139067
• Log P: 2.5149088
• 摩尔折射率: 118.2883 cm^3
• 极化性: 45.75563 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: 2.76
• LOG S: -3.71
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5