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

• ChemBase编号: 411973
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncccc1O)nc[nH]2
• InChI: InChI=1S/C19H23N5O4/c1-28-11-15(26)24-8-4-13-17(22-12-21-13)19(24)5-9-23(10-6-19)18(27)16-14(25)3-2-7-20-16/h2-3,7,12,25H,4-6,8-11H2,1H3,(H,21,22)
• InChIKey: QYUVGAKNEQRGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-hydroxypyridine-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'-(3-hydroxypyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 2-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.548028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.95069146
• LogD (pH = 7.4): -0.7447853
• Log P: -0.6391531
• 摩尔折射率: 100.94 cm^3
• 极化性: 38.23336 Å^3
• 极化表面积: 111.65 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: 2
• Log P: -0.18
• LOG S: -3.17
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 3