6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid

• ChemBase编号: 195452
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cc(c(c1)C)C)C(=O)O
• Canonical SMILES: Cc1cc2nc3c(nc2cc1C)C1(C(C3(CC1)C(=O)O)(C)C)C
• InChI: InChI=1S/C19H22N2O2/c1-10-8-12-13(9-11(10)2)21-15-14(20-12)18(5)6-7-19(15,16(22)23)17(18,3)4/h8-9H,6-7H2,1-5H3,(H,22,23)
• InChIKey: OVYNUABZJBLWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7,12,15,15-pentamethyl-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: 6,7,12,15,15-pentamethyl-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: 164251362
• PubChem CID: 2948211

理论计算性质

• Acid pKa: 4.2249293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2982621
• LogD (pH = 7.4): 1.5773739
• Log P: 4.594473
• 摩尔折射率: 86.6561 cm^3
• 极化性: 35.204357 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