5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 190417
• 分子式: C24H24N4O6
• 平均质量: 464.47056
• 单一同位素质量: 464.16958451
• SMILES: C1(C(=O)NC(=O)NC1=O)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N4O6/c29-20-3-1-2-17-16-6-15(10-28(17)20)9-27(11-16)12-24(21(30)25-23(32)26-22(24)31)8-14-4-5-18-19(7-14)34-13-33-18/h1-5,7,15-16H,6,8-13H2,(H2,25,26,30,31,32)
• InChIKey: MARKBCHJOCWXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164246327
• PubChem CID: 1745312

理论计算性质

• Acid pKa: 8.090902
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9631588
• LogD (pH = 7.4): -1.623266
• Log P: -1.0068482
• 摩尔折射率: 121.2496 cm^3
• 极化性: 46.02477 Å^3
• 极化表面积: 117.28 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

• 分类: Derivatives & analogs of Natural Compounds