{3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 508938
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(nn(c1)C)C)CN1CC(C2(CC1)CCN(Cc1cnccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccnc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H33N5O/c1-18-20(14-25(2)24-18)15-27-11-7-22(21(16-27)17-28)5-9-26(10-6-22)13-19-4-3-8-23-12-19/h3-4,8,12,14,21,28H,5-7,9-11,13,15-17H2,1-2H3
• InChIKey: HBWNRTNUARFRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(1,3-dimethylpyrazol-4-yl)methyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3871617
• LogD (pH = 7.4): -1.9853703
• Log P: 0.6310605
• 摩尔折射率: 124.5434 cm^3
• 极化性: 43.663406 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: 0.4
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5