7-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 496627
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(c2cc(no2)C(=O)N2CC3(OC(=O)N(C3)C)CC2)c(n(nc1)C)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C16H19N5O4/c1-10-11(7-17-20(10)3)13-6-12(18-25-13)14(22)21-5-4-16(9-21)8-19(2)15(23)24-16/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: HYNCBYLQUSEORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21853018
• LogD (pH = 7.4): -0.21844363
• Log P: -0.21844253
• 摩尔折射率: 99.4677 cm^3
• 极化性: 33.881577 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: -1.67
• LOG S: -1.6
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 2