5-ethyl-2-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene hydrochloride

• ChemBase编号: 195016
• 分子式: C19H27ClN2
• 平均质量: 318.88408
• 单一同位素质量: 318.18627655
• SMILES: c12C3(N(CC(CC3)CC)CCCc2c2c([nH]1)cccc2)C.Cl
• Canonical SMILES: CCC1CCC2(N(C1)CCCc1c2[nH]c2c1cccc2)C.Cl
• InChI: InChI=1S/C19H26N2.ClH/c1-3-14-10-11-19(2)18-16(8-6-12-21(19)13-14)15-7-4-5-9-17(15)20-18;/h4-5,7,9,14,20H,3,6,8,10-13H2,1-2H3;1H
• InChIKey: YCHIYSRGXADUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride
• IUPAC传统名: 5-ethyl-2-methyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride

登记号

• PubChem SID: 164250926
• PubChem CID: 52993811

理论计算性质

• Acid pKa: 16.45129
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.3021363
• LogD (pH = 7.4): 2.9605935
• Log P: 4.418114
• 摩尔折射率: 88.9983 cm^3
• 极化性: 35.893044 Å^3
• 极化表面积: 19.03 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds