1-methyl-2-{1-methyl-9H-pyrido[3,4-b]indol-4-yl}pyrrolidine hydrochloride

• ChemBase编号: 210739
• 分子式: C17H20ClN3
• 平均质量: 301.8138
• 单一同位素质量: 301.13457534
• SMILES: c12c(C3N(CCC3)C)cnc(c1[nH]c1c2cccc1)C.Cl
• Canonical SMILES: CN1CCCC1c1cnc(c2c1c1ccccc1[nH]2)C.Cl
• InChI: InChI=1S/C17H19N3.ClH/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2;/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3;1H
• InChIKey: IRTDAPMRWNYXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-methyl-9H-pyrido[3,4-b]indol-4-yl}pyrrolidine hydrochloride
• IUPAC传统名: 1-methyl-2-{1-methyl-9H-pyrido[3,4-b]indol-4-yl}pyrrolidine hydrochloride

登记号

• PubChem SID: 164266649
• PubChem CID: 52994107

理论计算性质

• Acid pKa: 13.380152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.97817767
• LogD (pH = 7.4): 0.3280045
• Log P: 2.4115448
• 摩尔折射率: 81.6607 cm^3
• 极化性: 34.081696 Å^3
• 极化表面积: 31.92 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: Genuine Natural Compounds