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

• ChemBase编号: 315903
• 分子式: C29H32N2O3
• 平均质量: 456.57598
• 单一同位素质量: 456.24129289
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C2CC3CC(C1)CC(C2)C3)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C)(CC(=O)N1CC2CC3CC1CC(C2)C3)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H32N2O3/c1-30-26(32)16-29(28(30)34,24-9-7-23(8-10-24)22-5-3-2-4-6-22)17-27(33)31-18-21-12-19-11-20(13-21)15-25(31)14-19/h2-10,19-21,25H,11-18H2,1H3
• InChIKey: JXIZUYAOZGXMFF-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)-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl}-2-oxoethyl)-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-azatricyclo[4.3.1.1~3,8~]undec-4-yl)-2-oxoethyl]-3-(4-biphenylyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637486
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.675992
• LogD (pH = 7.4): 3.6759937
• Log P: 3.6759937
• 摩尔折射率: 130.416 cm^3
• 极化性: 52.160934 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.15
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4