6-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

• ChemBase编号: 185878
• 分子式: C19H22N2
• 平均质量: 278.39138
• 单一同位素质量: 278.17829871
• SMILES: c12c(c3c([nH]1)cccc3)CCN1C2C2C(C1)CC(=CC2)C
• Canonical SMILES: CC1=CCC2C(C1)CN1C2c2[nH]c3c(c2CC1)cccc3
• InChI: InChI=1S/C19H22N2/c1-12-6-7-14-13(10-12)11-21-9-8-16-15-4-2-3-5-17(15)20-18(16)19(14)21/h2-6,13-14,19-20H,7-11H2,1H3
• InChIKey: GOVTWXUTTQVUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaene
• IUPAC传统名: 6-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaene

登记号

• PubChem SID: 164241788
• PubChem CID: 3814685

理论计算性质

• Acid pKa: 16.368698
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.01348587
• LogD (pH = 7.4): 0.48897126
• Log P: 3.4756556
• 摩尔折射率: 87.8271 cm^3
• 极化性: 34.917152 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 0
• 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