[3-(1-methyl-1H-pyrazole-4-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 574987
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CC(C3(CC2)CCN(CC3)C2CCOCC2)CO)cn(nc1)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C20H32N4O3/c1-22-13-16(12-21-22)19(26)24-9-6-20(17(14-24)15-25)4-7-23(8-5-20)18-2-10-27-11-3-18/h12-13,17-18,25H,2-11,14-15H2,1H3
• InChIKey: LZFGJUXKZLVVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1-methyl-1H-pyrazole-4-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(1-methylpyrazole-4-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: [3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9027202
• LogD (pH = 7.4): -2.3212385
• Log P: -0.6893286
• 摩尔折射率: 116.3008 cm^3
• 极化性: 40.038116 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.34
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3