(1R,9R)-11-{5,8-dimethyl-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 205554
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12n(c3c(c1ncnc2N1C[C@H]2c4n(c(=O)ccc4)C[C@@H](C1)C2)cc(cc3)C)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1n2C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H23N5O/c1-14-6-7-19-17(8-14)21-22(26(19)2)23(25-13-24-21)27-10-15-9-16(12-27)18-4-3-5-20(29)28(18)11-15/h3-8,13,15-16H,9-12H2,1-2H3
• InChIKey: DJYOXEJWDHCKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-{5,8-dimethyl-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-{5,8-dimethylpyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164261464
• PubChem CID: 16401404

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9041183
• LogD (pH = 7.4): 2.9058275
• Log P: 2.9058495
• 摩尔折射率: 116.6794 cm^3
• 极化性: 44.75431 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds