7'-methoxy-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 208328
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: C12(c3[nH]c4c(c3CCN2)ccc(c4)OC)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCNC21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H17N3O2/c1-24-11-6-7-12-13-8-9-20-19(17(13)21-16(12)10-11)14-4-2-3-5-15(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)
• InChIKey: WMAYESUWLHFVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7'-methoxy-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 7'-methoxy-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164264238
• PubChem CID: 2989216

理论计算性质

• Acid pKa: 12.296797
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1082723
• LogD (pH = 7.4): 2.1803641
• Log P: 2.2452822
• 摩尔折射率: 92.8703 cm^3
• 极化性: 36.19426 Å^3
• 极化表面积: 66.15 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

• 分类: Derivatives & analogs of Natural Compounds