7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 472977
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C16H20ClN5O3/c1-10-6-12(19-25-10)13-11(14(17)21(3)18-13)7-22-5-4-16(9-22)8-20(2)15(23)24-16/h6H,4-5,7-9H2,1-3H3
• InChIKey: KFYMLIFVPKZXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-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): -0.60029185
• LogD (pH = 7.4): 0.9505819
• Log P: 1.2098663
• 摩尔折射率: 103.695 cm^3
• 极化性: 36.290295 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.18
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 3