2-{4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 186530
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)CC(C)C
• Canonical SMILES: CC(CC(N1C(=O)c2c(C1=O)cccc2)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C25H27N3O4/c1-15(2)10-21(28-23(30)18-6-3-4-7-19(18)24(28)31)25(32)26-12-16-11-17(14-26)20-8-5-9-22(29)27(20)13-16/h3-9,15-17,21H,10-14H2,1-2H3/t16?,17-,21?/m0/s1
• InChIKey: HPTBZTZXWZMVHL-BATSVXPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}isoindole-1,3-dione

登记号

• PubChem SID: 164242440
• PubChem CID: 16396607

理论计算性质

• Acid pKa: 15.627958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7713912
• LogD (pH = 7.4): 1.7713912
• Log P: 1.7713912
• 摩尔折射率: 122.3141 cm^3
• 极化性: 45.209328 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds