1-[9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 828520
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CCC3(C(CN(C(=O)C)CC3)CO)CC2)c(nn(c1)C)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)c1cn(nc1C)C)C(=O)C
• InChI: InChI=1S/C18H28N4O3/c1-13-16(11-20(3)19-13)17(25)21-7-4-18(5-8-21)6-9-22(14(2)24)10-15(18)12-23/h11,15,23H,4-10,12H2,1-3H3
• InChIKey: HHJBJVWAFQGIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 1-[9-(1,3-dimethylpyrazole-4-carbonyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: {3-acetyl-9-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2923948
• LogD (pH = 7.4): -1.2922521
• Log P: -1.2922502
• 摩尔折射率: 106.688 cm^3
• 极化性: 36.01903 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.74
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2