5-{[4-(benzyloxy)phenyl]methyl}-1,3-dimethyl-5-{[(1S,9R)-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: 184398
• 分子式: C32H34N4O5
• 平均质量: 554.63616
• 单一同位素质量: 554.25292021
• 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(OCc2ccccc2)cc1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H34N4O5/c1-33-29(38)32(30(39)34(2)31(33)40,16-22-11-13-26(14-12-22)41-20-23-7-4-3-5-8-23)21-35-17-24-15-25(19-35)27-9-6-10-28(37)36(27)18-24/h3-14,24-25H,15-21H2,1-2H3
• InChIKey: UVIVOVUPOFIBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(benzyloxy)phenyl]methyl}-1,3-dimethyl-5-{[(1S,9R)-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-{[4-(benzyloxy)phenyl]methyl}-1,3-dimethyl-5-{[(1S,9R)-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: 164240308
• PubChem CID: 16395963

理论计算性质

• 摩尔折射率: 156.3519 cm^3
• 极化性: 59.261787 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6492348
• LogD (pH = 7.4): 0.54648995
• Log P: 2.7614844

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds