1'-[6-(hydroxymethyl)pyridine-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 317959
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1nc(CO)ccc1)CC2
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C20H22N2O3/c23-13-15-5-3-7-17(21-15)19(25)22-10-8-20(9-11-22)16-6-2-1-4-14(16)12-18(20)24/h1-7,18,23-24H,8-13H2
• InChIKey: OSWMHSCGMQZKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[6-(hydroxymethyl)pyridine-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[6-(hydroxymethyl)pyridine-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.978381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1436528
• LogD (pH = 7.4): 1.1436588
• Log P: 1.143659
• 摩尔折射率: 94.7098 cm^3
• 极化性: 36.29407 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 0.27
• LOG S: -3.21
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2