methyl 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylate

• ChemBase编号: 198363
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C18H20N2O2/c1-16(2)17(3)9-10-18(16,15(21)22-4)14-13(17)19-11-7-5-6-8-12(11)20-14/h5-8H,9-10H2,1-4H3
• InChIKey: GQQWPMJGKMNESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylate
• IUPAC传统名: methyl 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylate

登记号

• PubChem SID: 164254273
• PubChem CID: 2948349

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7135165
• LogD (pH = 7.4): 3.7135239
• Log P: 3.7135239
• 摩尔折射率: 81.3428 cm^3
• 极化性: 33.779293 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 2
• 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