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

• ChemBase编号: 649100
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncc(nc1)O)nc[nH]2
• InChI: InChI=1S/C18H22N6O4/c1-28-10-15(26)24-5-2-12-16(22-11-21-12)18(24)3-6-23(7-4-18)17(27)13-8-20-14(25)9-19-13/h8-9,11H,2-7,10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: VULKSFIAWARETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-hydroxypyrazine-2-carbonyl)-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'-(5-hydroxypyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695179
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2155414
• LogD (pH = 7.4): -1.7752271
• Log P: -1.7609749
• 摩尔折射率: 99.0966 cm^3
• 极化性: 37.391003 Å^3
• 极化表面积: 124.54 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: 7
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.74
• 极化表面积: 124.54 Å^2
• 可自由旋转的化学键: 3