1,3-dimethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-5-({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: 188615
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1cn(c2c1cccc2)C)CN1CC2c3n(c(=O)ccc3)CC(C2)C1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1CC2CC(C1)c1n(C2)c(=O)ccc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C28H31N5O4/c1-29-15-20(21-7-4-5-8-23(21)29)12-28(25(35)30(2)27(37)31(3)26(28)36)17-32-13-18-11-19(16-32)22-9-6-10-24(34)33(22)14-18/h4-10,15,18-19H,11-14,16-17H2,1-3H3
• InChIKey: IYOUFVAUJIPHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-5-({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-[(1-methylindol-3-yl)methyl]-5-({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: 164244525
• PubChem CID: 3837951

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.917974
• LogD (pH = 7.4): -0.8366764
• Log P: 1.5171206
• 摩尔折射率: 141.2593 cm^3
• 极化性: 54.108685 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4
• 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