2-methyl-6-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-4H-pyran-4-one

• ChemBase编号: 495302
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(=O)cc(o1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(=O)cc(o1)C)nc[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-3-7-24-8-4-16-18(22-13-21-16)20(24)5-9-23(10-6-20)19(26)17-12-15(25)11-14(2)27-17/h11-13H,3-10H2,1-2H3,(H,21,22)
• InChIKey: JCVUAYGOWMYNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyran-4-one
• 别名: 2-methyl-6-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 12.955411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0547397
• LogD (pH = 7.4): 0.31087053
• Log P: 0.61423504
• 摩尔折射率: 105.7817 cm^3
• 极化性: 39.215748 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3