1-[1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 438994
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-3-17(26)25-10-7-15-18(22-13-21-15)20(25)8-11-24(12-9-20)19(27)16-6-4-5-14(2)23-16/h4-6,13H,3,7-12H2,1-2H3,(H,21,22)
• InChIKey: FUSAHXBVGVXVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(6-methylpyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(6-methylpyridin-2-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.41
• 极化表面积: 82.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28280988
• LogD (pH = 7.4): 0.15973745
• Log P: 0.17183292
• 摩尔折射率: 101.7241 cm^3
• 极化性: 38.62502 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2