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

• ChemBase编号: 500826
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC3CC(C1)CC(C2)C3)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CC2CC3CC1CC(C2)C3)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c32-25(30-18-22-11-20-10-21(12-22)14-24(30)13-20)15-28(23-4-2-1-3-5-23)16-26(33)31(27(28)34)17-19-6-8-29-9-7-19/h1-9,20-22,24H,10-18H2
• InChIKey: DFTYTQRSPHZVEF-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-phenyl-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-phenyl-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-phenyl-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.56665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4261172
• LogD (pH = 7.4): 2.533952
• Log P: 2.535569
• 摩尔折射率: 127.7355 cm^3
• 极化性: 49.90011 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: 2.98
• LOG S: -4.63
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5