1-[1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 643460
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1nc(C)cnc1C)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-13-10-20-14(2)18(23-13)24-8-5-19(6-9-24)17-15(21-12-22-17)4-7-25(19)16(26)11-27-3/h10,12H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: DLWBKIOINGSLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(3,6-dimethylpyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(3,6-dimethylpyrazin-2-yl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2256002
• LogD (pH = 7.4): -0.7825691
• Log P: -0.7704681
• 摩尔折射率: 102.2275 cm^3
• 极化性: 38.503956 Å^3
• 极化表面积: 87.24 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: 0.73
• LOG S: -2.52
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3