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

• ChemBase编号: 182357
• 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=C(C2)C
• Canonical SMILES: CC1=CCC2C(C1)C1N(C2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N2/c1-12-6-7-13-11-21-9-8-15-14-4-2-3-5-17(14)20-18(15)19(21)16(13)10-12/h2-6,13,16,19-20H,7-11H2,1H3
• InChIKey: KQDDHWGHKMLCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-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: 5-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: 164238267
• PubChem CID: 3828169

理论计算性质

• Acid pKa: 16.368694
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.13665552
• LogD (pH = 7.4): 1.5379524
• 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: Rare Derivatives of Natural Compounds