8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 706362
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-3-4-14(13(2)21-12)15-5-8-19-16(22-15)23-9-6-18(7-10-23)11-20-17(24)25-18/h3-5,8H,6-7,9-11H2,1-2H3,(H,20,24)
• InChIKey: YXJHWCHSIICBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.66559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8279006
• LogD (pH = 7.4): 1.3048725
• Log P: 1.3162682
• 摩尔折射率: 93.257 cm^3
• 极化性: 36.59437 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 2