1-[(4aR,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]hexan-1-one hydrochloride

• ChemBase编号: 186590
• 分子式: C19H29ClN2O
• 平均质量: 336.89936
• 单一同位素质量: 336.19684124
• SMILES: N1([C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCCCC.Cl
• Canonical SMILES: CCCCCC(=O)N1c2ccc(cc2[C@H]2[C@H]1CCN(C2)C)C.Cl
• InChI: InChI=1S/C19H28N2O.ClH/c1-4-5-6-7-19(22)21-17-9-8-14(2)12-15(17)16-13-20(3)11-10-18(16)21;/h8-9,12,16,18H,4-7,10-11,13H2,1-3H3;1H/t16-,18+;/m0./s1
• InChIKey: RPBNGBHEIOKHTG-KUGOCAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]hexan-1-one hydrochloride
• IUPAC传统名: 1-[(4aR,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]hexan-1-one hydrochloride

登记号

• PubChem SID: 164242500
• PubChem CID: 52993469

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.58666265
• LogD (pH = 7.4): 2.3592403
• Log P: 3.2893734
• 摩尔折射率: 91.4125 cm^3
• 极化性: 35.46882 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 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: Derivatives & analogs of Natural Compounds