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

• ChemBase编号: 575988
• 分子式: C14H21ClN4O2
• 平均质量: 312.79514
• 单一同位素质量: 312.13530361
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(C1)OC(=O)N(C2)C)Cl)C
• InChI: InChI=1S/C14H21ClN4O2/c1-4-11-10(12(15)18(3)16-11)7-19-6-5-14(9-19)8-17(2)13(20)21-14/h4-9H2,1-3H3
• InChIKey: CQJGMLSGVUFKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(5-chloro-3-ethyl-1-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7162265
• LogD (pH = 7.4): 0.8154852
• Log P: 1.0587397
• 摩尔折射率: 91.9295 cm^3
• 极化性: 31.175215 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.61
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3