8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 778322
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(ncc(CN2CCC3(OCCC3)CC2)cn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H22N4O/c1-2-8-19-16(4-1)17-20-12-15(13-21-17)14-22-9-6-18(7-10-22)5-3-11-23-18/h1-2,4,8,12-13H,3,5-7,9-11,14H2
• InChIKey: ZQERQKGVOJJXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3398294
• LogD (pH = 7.4): 0.43849093
• Log P: 1.577849
• 摩尔折射率: 100.0533 cm^3
• 极化性: 35.26405 Å^3
• 极化表面积: 51.14 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: 3.08
• LOG S: -3.09
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3