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

• ChemBase编号: 701184
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2nc(no2)CC)CC3)c(onc1C)C
• Canonical SMILES: CCc1noc(n1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O3/c1-4-16-20-17(27-22-16)11-23-7-5-19(6-8-23)9-18(25)24(12-19)10-15-13(2)21-26-14(15)3/h4-12H2,1-3H3
• InChIKey: IDQBZRQVDRLHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-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): -0.31864396
• LogD (pH = 7.4): 1.0142738
• Log P: 1.147009
• 摩尔折射率: 102.152 cm^3
• 极化性: 37.90314 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5