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

• ChemBase编号: 185481
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: C1(C(=O)N(C(=O)NC1=O)CC=C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCN1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H30N4O5/c1-3-11-30-25(34)27(24(33)28-26(30)35,13-18-7-9-21(36-2)10-8-18)17-29-14-19-12-20(16-29)22-5-4-6-23(32)31(22)15-19/h3-10,19-20H,1,11-17H2,2H3,(H,28,33,35)
• InChIKey: YQJUXTGBQNAGHT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241391
• PubChem CID: 16396308

理论计算性质

• Acid pKa: 8.609472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8453621
• LogD (pH = 7.4): -0.5968244
• Log P: 0.4181824
• 摩尔折射率: 136.0053 cm^3
• 极化性: 51.29088 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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