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

• ChemBase编号: 185538
• 分子式: C27H28N4O6
• 平均质量: 504.53442
• 单一同位素质量: 504.20088464
• SMILES: C1(C(=O)N(C(=O)NC1=O)CC=C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCN1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28N4O6/c1-2-8-30-25(34)27(24(33)28-26(30)35,11-17-6-7-21-22(10-17)37-16-36-21)15-29-12-18-9-19(14-29)20-4-3-5-23(32)31(20)13-18/h2-7,10,18-19H,1,8-9,11-16H2,(H,28,33,35)
• InChIKey: NZNQLCQHUFXWBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241448
• PubChem CID: 16396327

理论计算性质

• Acid pKa: 8.596014
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0391655
• LogD (pH = 7.4): -0.718629
• Log P: 0.2770455
• 摩尔折射率: 135.309 cm^3
• 极化性: 51.27248 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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