2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 726074
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)CCc2n[nH]c(c2C)C)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-21-10-5-8-18(17(21)24)9-11-22(12-18)16(23)7-6-15-13(2)14(3)19-20-15/h4-12H2,1-3H3,(H,19,20)
• InChIKey: BLKQKRBZLCEHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8955326
• LogD (pH = 7.4): 0.89576894
• Log P: 0.8957719
• 摩尔折射率: 94.3982 cm^3
• 极化性: 35.578285 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4