2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 554217
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nc(ncc2CC)C)CC3)c(onc1C)C
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-17-11-22-16(4)23-20(17)25-8-6-21(7-9-25)10-19(27)26(13-21)12-18-14(2)24-28-15(18)3/h11H,5-10,12-13H2,1-4H3
• InChIKey: OIHUTRQUTDOFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(5-ethyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7276915
• LogD (pH = 7.4): 2.3774662
• Log P: 2.397584
• 摩尔折射率: 110.0879 cm^3
• 极化性: 40.493793 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.41
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4