5-[(2,3-dimethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-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: 180988
• 分子式: C27H32N4O6
• 平均质量: 508.56618
• 单一同位素质量: 508.23218476
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(c(OC)ccc1)OC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1cccc(c1OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C27H32N4O6/c1-28-24(33)27(25(34)29(2)26(28)35,12-18-7-5-9-21(36-3)23(18)37-4)16-30-13-17-11-19(15-30)20-8-6-10-22(32)31(20)14-17/h5-10,17,19H,11-16H2,1-4H3/t17-,19?/m1/s1
• InChIKey: RMFKOAZRDBNMJJ-DUSLRRAJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dimethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-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: 5-[(2,3-dimethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-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: 164236898
• PubChem CID: 1747802

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.4679945
• LogD (pH = 7.4): -1.0846102
• Log P: 0.87934
• 摩尔折射率: 138.2025 cm^3
• 极化性: 52.23995 Å^3
• 极化表面积: 99.7 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

• 分类: Derivatives & analogs of Natural Compounds