2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 724355
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)C(n2nccc2)C)CC3)c(onc1C)C
• Canonical SMILES: CC(C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)n1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-14-17(16(3)28-22-14)12-24-13-20(11-18(24)26)5-9-23(10-6-20)19(27)15(2)25-8-4-7-21-25/h4,7-8,15H,5-6,9-13H2,1-3H3
• InChIKey: MRLHBGHZCFBKGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[2-(1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.051960133
• LogD (pH = 7.4): -0.051814232
• Log P: -0.051812373
• 摩尔折射率: 115.5124 cm^3
• 极化性: 39.354893 Å^3
• 极化表面积: 84.47 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: 0.57
• LOG S: -2.5
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4