1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-[(3-hydroxypropyl)amino]ethan-1-one

• ChemBase编号: 198099
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CNCCCO
• Canonical SMILES: OCCCNCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C
• InChI: InChI=1S/C18H27N3O2/c1-13-4-5-16-14(10-13)15-12-20(2)8-6-17(15)21(16)18(23)11-19-7-3-9-22/h4-5,10,15,17,19,22H,3,6-9,11-12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: YVHMDUOTURLDTR-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2-[(3-hydroxypropyl)amino]ethan-1-one
• IUPAC传统名: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-2-[(3-hydroxypropyl)amino]ethanone

登记号

• PubChem SID: 164254009
• PubChem CID: 7001018

理论计算性质

• Acid pKa: 15.924649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1952143
• LogD (pH = 7.4): -1.7003607
• Log P: 0.13343976
• 摩尔折射率: 92.2746 cm^3
• 极化性: 35.756203 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds