8-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 482255
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC2(OCCC2)CC1
• Canonical SMILES: Cc1c(ncnc1N1CCC2(CC1)CCCO2)Oc1cccnc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-17(23-10-7-19(8-11-23)6-4-12-24-19)21-13-22-18(14)25-16-5-3-9-20-15(16)2/h3,5,9,13H,4,6-8,10-12H2,1-2H3
• InChIKey: RCHUBWCZCIBOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-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): 2.2970917
• LogD (pH = 7.4): 2.5601654
• Log P: 2.564853
• 摩尔折射率: 97.4006 cm^3
• 极化性: 36.611298 Å^3
• 极化表面积: 60.37 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: 3.54
• LOG S: -4.71
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 3