2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol

• ChemBase编号: 628692
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ncccc1O)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H23N5O3/c26-15-2-1-8-21-16(15)19(28)24-10-6-20(7-11-24)17-14(22-12-23-17)5-9-25(20)18(27)13-3-4-13/h1-2,8,12-13,26H,3-7,9-11H2,(H,22,23)
• InChIKey: XUMYCUHMHUIXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol
• IUPAC传统名: 2-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol
• 别名: 2-{[5-(cyclopropylcarbonyl)-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: 7.5480294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0032120682
• LogD (pH = 7.4): 0.20913126
• Log P: 0.31476238
• 摩尔折射率: 101.8858 cm^3
• 极化性: 38.618904 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: 0.29
• LOG S: -3.54
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 2