1-methyl-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid

• ChemBase编号: 185743
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC12CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCC2(CC1)NC(Cc1c2[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22)
• InChIKey: CKYCEPDDUKCISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid
• IUPAC传统名: (4r)-1-methyl-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid

登记号

• PubChem SID: 164241653
• PubChem CID: 3793832

理论计算性质

• Acid pKa: 2.0826793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7686508
• LogD (pH = 7.4): -1.4450582
• Log P: -1.3592027
• 摩尔折射率: 84.7502 cm^3
• 极化性: 34.211174 Å^3
• 极化表面积: 68.36 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: Rare Derivatives of Natural Compounds