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

• ChemBase编号: 855150
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1ncccc1Cl)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ncccc1Cl)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H22ClN5O/c20-14-2-1-8-21-17(14)24-10-6-19(7-11-24)16-15(22-12-23-16)5-9-25(19)18(26)13-3-4-13/h1-2,8,12-13H,3-7,9-11H2,(H,22,23)
• InChIKey: NQSIZGGEXJAONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-chloropyridin-2-yl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-chloropyridin-2-yl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-chloropyridin-2-yl)-5-(cyclopropylcarbonyl)-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): 1.2226704
• LogD (pH = 7.4): 1.7294426
• Log P: 1.7424264
• 摩尔折射率: 100.952 cm^3
• 极化性: 38.169807 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: 2.06
• LOG S: -3.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2