2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid

• ChemBase编号: 596863
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(c1c(C(=O)O)cccn1)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)c1ncccc1C(=O)O
• InChI: InChI=1S/C19H19N3O3/c1-21-15-7-3-2-6-14(15)19(18(21)25)8-11-22(12-9-19)16-13(17(23)24)5-4-10-20-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: AESMVMGJEVGCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid
• 别名: 2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4449034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5362606
• LogD (pH = 7.4): -0.2946417
• Log P: 0.57567674
• 摩尔折射率: 94.2125 cm^3
• 极化性: 35.13326 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2