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

• ChemBase编号: 188511
• 分子式: C20H29ClN2
• 平均质量: 332.91066
• 单一同位素质量: 332.20192662
• SMILES: c12C3(N(CC(CC3)CCC)CCCc2c2c([nH]1)cccc2)C.Cl
• Canonical SMILES: CCCC1CCC2(N(C1)CCCc1c2[nH]c2c1cccc2)C.Cl
• InChI: InChI=1S/C20H28N2.ClH/c1-3-7-15-11-12-20(2)19-17(9-6-13-22(20)14-15)16-8-4-5-10-18(16)21-19;/h4-5,8,10,15,21H,3,6-7,9,11-14H2,1-2H3;1H
• InChIKey: ANDWVENWSDSSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-propyl-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: 2-methyl-5-propyl-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: 164244421
• PubChem CID: 52993608

理论计算性质

• Acid pKa: 16.45129
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.7514712
• LogD (pH = 7.4): 3.4128852
• Log P: 4.862683
• 摩尔折射率: 93.5993 cm^3
• 极化性: 37.740047 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 2
• 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