1,3-dimethyl-5-[(4-methylphenyl)methyl]-5-{[(1R)-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: 188163
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@@H]2c3n(c(=O)ccc3)CC(C2)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC1(CN2CC3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N4O4/c1-17-7-9-18(10-8-17)12-26(23(32)27(2)25(34)28(3)24(26)33)16-29-13-19-11-20(15-29)21-5-4-6-22(31)30(21)14-19/h4-10,19-20H,11-16H2,1-3H3/t19?,20-/m1/s1
• InChIKey: PNQMKQHEWLVLHB-GFOWMXPYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[(4-methylphenyl)methyl]-5-{[(1R)-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: 1,3-dimethyl-5-[(4-methylphenyl)methyl]-5-{[(1R)-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: 164244073
• PubChem CID: 16396992

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7172173
• LogD (pH = 7.4): -0.5855218
• Log P: 1.7081039
• 摩尔折射率: 130.3173 cm^3
• 极化性: 48.927597 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds