1-cyclohexyl-5-[(4-methoxyphenyl)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: 187957
• 分子式: C30H36N4O5
• 平均质量: 532.63064
• 单一同位素质量: 532.26857027
• SMILES: C1(C(=O)N(C(=O)NC1=O)C1CCCCC1)(CN1C[C@@H]2c3n(c(=O)ccc3)CC(C2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CN2CC3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)C1CCCCC1
• InChI: InChI=1S/C30H36N4O5/c1-39-24-12-10-20(11-13-24)15-30(27(36)31-29(38)34(28(30)37)23-6-3-2-4-7-23)19-32-16-21-14-22(18-32)25-8-5-9-26(35)33(25)17-21/h5,8-13,21-23H,2-4,6-7,14-19H2,1H3,(H,31,36,38)/t21?,22-,30?/m1/s1
• InChIKey: CJAGOLUMLQZUOM-QTYVGJCJSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[(4-methoxyphenyl)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-cyclohexyl-5-[(4-methoxyphenyl)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: 164243867
• PubChem CID: 16396919

理论计算性质

• Acid pKa: 8.604568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7658976
• LogD (pH = 7.4): 0.51733357
• Log P: 1.5245714
• 摩尔折射率: 147.8568 cm^3
• 极化性: 56.324562 Å^3
• 极化表面积: 99.26 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: Isomers
• 分类: Rare Derivatives of Natural Compounds