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

• ChemBase编号: 185417
• 分子式: C28H32N4O5
• 平均质量: 504.57748
• 单一同位素质量: 504.23727014
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C28H32N4O5/c1-4-12-37-22-10-8-19(9-11-22)14-28(25(34)29(2)27(36)30(3)26(28)35)18-31-15-20-13-21(17-31)23-6-5-7-24(33)32(23)16-20/h4-11,20-21H,1,12-18H2,2-3H3
• InChIKey: NIGRPUQKLBRZCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241327
• PubChem CID: 16396280

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6424958
• LogD (pH = 7.4): -0.44692156
• Log P: 1.7682611
• 摩尔折射率: 140.902 cm^3
• 极化性: 53.127285 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 7
• 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