3-(2-methylphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 534118
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)(CC(C2)(C)C)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CC2(CC1CC(C2)(C)C)C)c1ccccc1C
• InChI: InChI=1S/C29H35N3O3/c1-20-7-5-6-8-23(20)29(15-24(33)31(26(29)35)17-21-9-11-30-12-10-21)16-25(34)32-19-28(4)14-22(32)13-27(2,3)18-28/h5-12,22H,13-19H2,1-4H3
• InChIKey: FXMDIYFAIGVRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl]-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): 3.3497255
• LogD (pH = 7.4): 3.4575593
• Log P: 3.4591765
• 摩尔折射率: 134.3025 cm^3
• 极化性: 52.391922 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: 4.11
• LOG S: -5.36
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5