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

• ChemBase编号: 687831
• 分子式: C19H22ClN5O3
• 平均质量: 403.86268
• 单一同位素质量: 403.14111727
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(Cl)cnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cncc(c1)Cl)nc[nH]2
• InChI: InChI=1S/C19H22ClN5O3/c1-28-11-16(26)25-5-2-15-17(23-12-22-15)19(25)3-6-24(7-4-19)18(27)13-8-14(20)10-21-9-13/h8-10,12H,2-7,11H2,1H3,(H,22,23)
• InChIKey: FEXQMLOIRWONQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-chloropyridine-3-carbonyl)-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'-(5-chloropyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(5-chloropyridin-3-yl)carbonyl]-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): -1.0706171
• LogD (pH = 7.4): -0.62809485
• Log P: -0.6160003
• 摩尔折射率: 104.1359 cm^3
• 极化性: 39.51805 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.39
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3