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

• ChemBase编号: 392526
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ncccn2)CCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCN(CC2)c2ncccn2)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C27H35N5O4/c1-20(2)10-15-32-24(34)19-27(25(32)35,21-6-8-22(36-3)9-7-21)18-23(33)30-13-5-14-31(17-16-30)26-28-11-4-12-29-26/h4,6-9,11-12,20H,5,10,13-19H2,1-3H3
• InChIKey: KNSJXYJVUUYKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-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: 18.60763
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2322843
• LogD (pH = 7.4): 2.2344398
• Log P: 2.2344675
• 摩尔折射率: 137.1403 cm^3
• 极化性: 52.308315 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -5.24
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6