1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 864705
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(N2CCN(CC(=O)N3CCC4(OCCC4)CC3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N5O2/c24-16(22-8-4-18(5-9-22)3-1-14-25-18)15-21-10-12-23(13-11-21)17-19-6-2-7-20-17/h2,6-7H,1,3-5,8-15H2
• InChIKey: DRCKHHRHTZZFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 8-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6214291
• LogD (pH = 7.4): 0.07054075
• Log P: 0.09283002
• 摩尔折射率: 96.7533 cm^3
• 极化性: 36.720352 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3