5-cyclobutanecarbonyl-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 496031
• 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)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccnc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O/c27-20(17-4-1-5-17)26-10-6-18-19(24-15-23-18)21(26)7-11-25(12-8-21)14-16-3-2-9-22-13-16/h2-3,9,13,15,17H,1,4-8,10-12,14H2,(H,23,24)
• InChIKey: PLEJFIPFHPXKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(pyridin-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7296278
• LogD (pH = 7.4): 0.22047329
• Log P: 0.8218458
• 摩尔折射率: 104.5488 cm^3
• 极化性: 40.318405 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