5-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 355020
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H21N3O3/c1-13-15(11-22)19(26)23-12-16(13)20(27)24-8-6-21(7-9-24)17-5-3-2-4-14(17)10-18(21)25/h2-5,12,18,25H,6-10H2,1H3,(H,23,26)
• InChIKey: YWQDXIXJTYHRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.00539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5258497
• LogD (pH = 7.4): 0.10417214
• Log P: 0.5376659
• 摩尔折射率: 101.0109 cm^3
• 极化性: 38.095173 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.71
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 1