2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 562432
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H19ClN4O2/c1-20-7-2-5-17(16(20)24)6-8-21(11-17)15(23)13-10-22-9-12(18)3-4-14(22)19-13/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: WMYUCNFLHWBFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9951256
• LogD (pH = 7.4): 0.9992925
• Log P: 0.9993459
• 摩尔折射率: 91.8539 cm^3
• 极化性: 34.395115 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.36
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1