1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 330073
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ncccn2)CCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H31N5O3/c1-22-9-5-6-12-24(22)29(20-26(36)34(27(29)37)21-23-10-3-2-4-11-23)19-25(35)32-15-8-16-33(18-17-32)28-30-13-7-14-31-28/h2-7,9-14H,8,15-21H2,1H3
• InChIKey: JHZRLIZUULYSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.016932
• LogD (pH = 7.4): 3.0190876
• Log P: 3.0191152
• 摩尔折射率: 141.9087 cm^3
• 极化性: 53.76073 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -5.07
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6