8-methoxy-3-[(E)-{[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase编号: 187027
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/[C@@H]1CC(=C(C[C@@H]1C)C)C)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/[C@@H]1CC(=C(C[C@@H]1C)C)C
• InChI: InChI=1S/C21H24N4O3/c1-11-7-13(3)14(8-12(11)2)10-22-25-20(26)19-18(24-21(25)27)16-9-15(28-4)5-6-17(16)23-19/h5-6,9-10,13-14,23H,7-8H2,1-4H3,(H,24,27)/b22-10+/t13-,14-/m0/s1
• InChIKey: ZPDWUVYSLUJLPN-YHHINRMSSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[(E)-{[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC传统名: 8-methoxy-3-[(E)-{[(1R,6S)-3,4,6-trimethylcyclohex-3-en-1-yl]methylidene}amino]-1H,5H-pyrimido[5,4-b]indole-2,4-dione

登记号

• PubChem SID: 164242937
• PubChem CID: 16396715

理论计算性质

• Acid pKa: 9.977934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8548858
• LogD (pH = 7.4): 3.8538368
• Log P: 3.8549001
• 摩尔折射率: 108.8101 cm^3
• 极化性: 41.37031 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 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