3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 768329
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(nn(c1C)CCC(=O)N1CCC2(CN(CC2)C)CC1)C)C(=O)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-18(16(3)24)15(2)23(20-14)9-5-17(25)22-11-7-19(8-12-22)6-10-21(4)13-19/h5-13H2,1-4H3
• InChIKey: DFLBAOBOWMCWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 1-{3,5-dimethyl-1-[3-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3373225
• LogD (pH = 7.4): -2.0183048
• Log P: 0.03696529
• 摩尔折射率: 110.4406 cm^3
• 极化性: 37.78504 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4