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

• ChemBase编号: 197128
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C17H18N2O2/c1-15(2)16(3)8-9-17(15,14(20)21)13-12(16)18-10-6-4-5-7-11(10)19-13/h4-7H,8-9H2,1-3H3,(H,20,21)
• InChIKey: LUUJHZGITMOXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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-carboxylic acid
• IUPAC传统名: 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-carboxylic acid

登记号

• PubChem SID: 164253038
• PubChem CID: 3159345

理论计算性质

• Acid pKa: 4.09647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.150061
• LogD (pH = 7.4): 0.4661866
• Log P: 3.5676298
• 摩尔折射率: 76.5737 cm^3
• 极化性: 31.67715 Å^3
• 极化表面积: 63.08 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