7-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 599064
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H26N4O3/c1-5-14-12(2)18-21(13(14)3)9-15(22)20-8-6-7-17(11-20)10-19(4)16(23)24-17/h5-11H2,1-4H3
• InChIKey: NOGWFHOKLQWENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88891107
• LogD (pH = 7.4): 0.89103144
• Log P: 0.89105856
• 摩尔折射率: 101.0907 cm^3
• 极化性: 34.385757 Å^3
• 极化表面积: 67.67 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: 1.81
• LOG S: -3.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3