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

• ChemBase编号: 681685
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1ncccc1Cl)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1Cl)nc[nH]2
• InChI: InChI=1S/C18H22ClN5O2/c1-26-11-15(25)24-8-4-14-16(22-12-21-14)18(24)5-9-23(10-6-18)17-13(19)3-2-7-20-17/h2-3,7,12H,4-6,8-11H2,1H3,(H,21,22)
• InChIKey: ZRKLLGDJGWFPQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26876685
• LogD (pH = 7.4): 0.77552557
• Log P: 0.78850865
• 摩尔折射率: 100.0062 cm^3
• 极化性: 37.777267 Å^3
• 极化表面积: 74.35 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: 1.59
• LOG S: -3.3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3