1-[1'-(5-chloro-3-fluoropyridin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 526181
• 分子式: C18H21ClFN5O
• 平均质量: 377.8436432
• 单一同位素质量: 377.14186622
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1ncc(cc1F)Cl)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(cc1F)Cl)nc[nH]2
• InChI: InChI=1S/C18H21ClFN5O/c1-2-15(26)25-6-3-14-16(23-11-22-14)18(25)4-7-24(8-5-18)17-13(20)9-12(19)10-21-17/h9-11H,2-8H2,1H3,(H,22,23)
• InChIKey: QNNHFEQPUUITRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-chloro-3-fluoropyridin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(5-chloro-3-fluoropyridin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(5-chloro-3-fluoropyridin-2-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3511541
• LogD (pH = 7.4): 1.7937716
• Log P: 1.805868
• 摩尔折射率: 98.3961 cm^3
• 极化性: 36.773468 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: 1.91
• LOG S: -3.59
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2