1'-(3-chloropyridin-2-yl)-5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 502202
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1ncccc1Cl)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ncccc1Cl)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H24ClN5O/c21-15-5-2-9-22-18(15)25-11-7-20(8-12-25)17-16(23-13-24-17)6-10-26(20)19(27)14-3-1-4-14/h2,5,9,13-14H,1,3-4,6-8,10-12H2,(H,23,24)
• InChIKey: FJTKQWQRYIBLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-chloropyridin-2-yl)-5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-chloropyridin-2-yl)-5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-chloropyridin-2-yl)-5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6672385
• LogD (pH = 7.4): 2.1740112
• Log P: 2.186995
• 摩尔折射率: 105.553 cm^3
• 极化性: 40.00504 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.26
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2