8-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 552876
• 分子式: C15H16ClN5O3
• 平均质量: 349.77224
• 单一同位素质量: 349.09416708
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1nc2n(c1)cc(cn2)Cl
• InChI: InChI=1S/C15H16ClN5O3/c16-10-6-17-13-19-11(8-21(13)7-10)12(22)20-4-1-2-15(3-5-20)9-18-14(23)24-15/h6-8H,1-5,9H2,(H,18,23)
• InChIKey: FXKNQFJPCCVZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.63498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014098115
• LogD (pH = 7.4): 0.014101989
• Log P: 0.014104306
• 摩尔折射率: 87.1086 cm^3
• 极化性: 32.498024 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.08
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 1