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

• ChemBase编号: 697571
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(nccc1)O)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccnc1O)nc[nH]2
• InChI: InChI=1S/C19H23N5O3/c1-2-15(25)24-9-5-14-16(22-12-21-14)19(24)6-10-23(11-7-19)18(27)13-4-3-8-20-17(13)26/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,20,26)(H,21,22)
• InChIKey: QDRWFXPVFASIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-hydroxypyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-hydroxypyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 3-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.015942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14091806
• LogD (pH = 7.4): 0.5823791
• Log P: 0.59550464
• 摩尔折射率: 99.799 cm^3
• 极化性: 37.500763 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.25
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 2