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

• ChemBase编号: 728429
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(=O)c(co1)OC)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1occ(c(=O)c1)OC)nc[nH]2
• InChI: InChI=1S/C19H24N4O4/c1-3-23-7-4-13-17(21-12-20-13)19(23)5-8-22(9-6-19)18(25)15-10-14(24)16(26-2)11-27-15/h10-12H,3-9H2,1-2H3,(H,20,21)
• InChIKey: IBDLRMGACZNSNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6585402
• LogD (pH = 7.4): -0.43524113
• Log P: -0.244357
• 摩尔折射率: 102.1572 cm^3
• 极化性: 38.098763 Å^3
• 极化表面积: 87.76 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.78
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3