8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 709510
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(c2cc(no2)C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(n(nc1)C)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H23N5O4/c1-12-13(10-19-22(12)3)15-9-14(20-27-15)16(24)23-7-4-5-18(6-8-23)11-21(2)17(25)26-18/h9-10H,4-8,11H2,1-3H3
• InChIKey: RQUNGJVFVAWSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35879222
• LogD (pH = 7.4): 0.35887876
• Log P: 0.35887986
• 摩尔折射率: 108.9777 cm^3
• 极化性: 37.540302 Å^3
• 极化表面积: 93.7 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: 6
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.51
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 2