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

• ChemBase编号: 187806
• 分子式: C32H34N4O4
• 平均质量: 538.63676
• 单一同位素质量: 538.25800559
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CC1(CN2C[C@H]3CC(C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccccc1)C
• InChI: InChI=1S/C32H34N4O4/c1-21(2)24-13-11-22(12-14-24)16-32(29(38)33-31(40)36(30(32)39)26-7-4-3-5-8-26)20-34-17-23-15-25(19-34)27-9-6-10-28(37)35(27)18-23/h3-14,21,23,25H,15-20H2,1-2H3,(H,33,38,40)
• InChIKey: TYSSDOSRRAGTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-phenyl-5-{[4-(propan-2-yl)phenyl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-[(4-isopropylphenyl)methyl]-5-{[(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: 164243716
• PubChem CID: 16396899

理论计算性质

• Acid pKa: 7.785637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50931543
• LogD (pH = 7.4): 1.7141289
• Log P: 2.1709456
• 摩尔折射率: 154.3478 cm^3
• 极化性: 58.485638 Å^3
• 极化表面积: 90.03 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds