8-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 327914
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C17H21ClN4O/c1-12-14(22-9-13(18)2-3-15(22)20-12)10-21-6-4-17(5-7-21)8-16(23)19-11-17/h2-3,9H,4-8,10-11H2,1H3,(H,19,23)
• InChIKey: BRWUBTIJQSXRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.369989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8825136
• LogD (pH = 7.4): 0.022312332
• Log P: 0.57266074
• 摩尔折射率: 91.4173 cm^3
• 极化性: 34.788258 Å^3
• 极化表面积: 49.64 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: 0.84
• LOG S: -2.34
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 2