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

• ChemBase编号: 185484
• 分子式: C30H28N4O6
• 平均质量: 540.56652
• 单一同位素质量: 540.20088464
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1c1ccccc1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H28N4O6/c35-26-8-4-7-23-21-11-20(15-33(23)26)14-32(16-21)17-30(13-19-9-10-24-25(12-19)40-18-39-24)27(36)31-29(38)34(28(30)37)22-5-2-1-3-6-22/h1-10,12,20-21H,11,13-18H2,(H,31,36,38)
• InChIKey: MJVOGIXNGXYBQI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241394
• PubChem CID: 16396310

理论计算性质

• Acid pKa: 7.7814794
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.067611
• LogD (pH = 7.4): 0.23219988
• Log P: 0.6578163
• 摩尔折射率: 145.9239 cm^3
• 极化性: 55.544094 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds