3'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one hydrochloride

• ChemBase编号: 183968
• 分子式: C19H18ClN3O
• 平均质量: 339.81872
• 单一同位素质量: 339.11383989
• SMILES: C12(c3c(c4c([nH]3)cccc4)CC(N2)C)C(=O)Nc2c1cccc2.Cl
• Canonical SMILES: CC1Cc2c3ccccc3[nH]c2C2(N1)C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C19H17N3O.ClH/c1-11-10-13-12-6-2-4-8-15(12)20-17(13)19(22-11)14-7-3-5-9-16(14)21-18(19)23;/h2-9,11,20,22H,10H2,1H3,(H,21,23);1H
• InChIKey: NAGIGMWMYPCBLR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239878
• PubChem CID: 52993345

理论计算性质

• Acid pKa: 12.296528
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6126047
• LogD (pH = 7.4): 2.743301
• Log P: 2.8195283
• 摩尔折射率: 90.8259 cm^3
• 极化性: 35.54874 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 0
• 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