8-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 773374
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-2-20-11-17(25-16(20)24)5-7-21(8-6-17)15(23)13-10-22-9-12(18)3-4-14(22)19-13/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: NVQPZVPLSXWYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0252591
• LogD (pH = 7.4): 1.0294268
• Log P: 1.0294802
• 摩尔折射率: 93.2561 cm^3
• 极化性: 35.13066 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2