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

• ChemBase编号: 189990
• 分子式: C27H26N4O4S
• 平均质量: 502.58474
• 单一同位素质量: 502.16747633
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sccc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1c1ccccc1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C27H26N4O4S/c32-23-10-4-9-22-19-12-18(15-30(22)23)14-29(16-19)17-27(13-21-8-5-11-36-21)24(33)28-26(35)31(25(27)34)20-6-2-1-3-7-20/h1-11,18-19H,12-17H2,(H,28,33,35)
• InChIKey: IXSOGNQHHMUEMT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245900
• PubChem CID: 16397404

理论计算性质

• Acid pKa: 7.484436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72487086
• LogD (pH = 7.4): 0.5531336
• Log P: 0.7721731
• 摩尔折射率: 137.2009 cm^3
• 极化性: 51.72538 Å^3
• 极化表面积: 90.03 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

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