1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 607396
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(N2CCN(CC(=O)N3CCC4(CC3)OCCCC4O)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O3/c25-16-3-1-14-27-19(16)4-8-23(9-5-19)17(26)15-22-10-12-24(13-11-22)18-20-6-2-7-21-18/h2,6-7,16,25H,1,3-5,8-15H2
• InChIKey: VISRXGBQQAVADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 9-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.251764
• LogD (pH = 7.4): -0.5597943
• Log P: -0.5375049
• 摩尔折射率: 102.7158 cm^3
• 极化性: 39.202057 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3