3-(2-{4-azatricyclo[4.3.1.13,8]undecan-4-yl}-2-oxoethyl)-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 390161
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC3CC(C1)CC(C2)C3)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CC2CC3CC1CC(C2)C3)c1ccccc1C
• InChI: InChI=1S/C29H33N3O3/c1-19-4-2-3-5-25(19)29(16-27(34)32(28(29)35)17-20-6-8-30-9-7-20)15-26(33)31-18-23-11-21-10-22(12-23)14-24(31)13-21/h2-9,21-24H,10-18H2,1H3
• InChIKey: PADYTOAXLDELKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-2-oxoethyl)-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-2-oxoethyl)-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-azatricyclo[4.3.1.1~3,8~]undec-4-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9395387
• LogD (pH = 7.4): 3.0473733
• Log P: 3.0489902
• 摩尔折射率: 132.7767 cm^3
• 极化性: 51.66407 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: 3.43
• LOG S: -4.62
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5