5-cyclobutanecarbonyl-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 580951
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccccn1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O/c27-20(16-4-3-5-16)26-11-7-18-19(24-15-23-18)21(26)8-12-25(13-9-21)14-17-6-1-2-10-22-17/h1-2,6,10,15-16H,3-5,7-9,11-14H2,(H,23,24)
• InChIKey: IEJJPSDRZVHMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(pyridin-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9299747
• LogD (pH = 7.4): 0.71330214
• Log P: 0.9033177
• 摩尔折射率: 104.0266 cm^3
• 极化性: 40.31925 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3