{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 547679
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(cn(nc1)CC)CN1CCC2(C(CN(Cc3ncc[nH]3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnn(c1)CC)Cc1ncc[nH]1
• InChI: InChI=1S/C20H32N6O/c1-2-26-13-17(11-23-26)12-24-8-3-20(4-9-24)5-10-25(14-18(20)16-27)15-19-21-6-7-22-19/h6-7,11,13,18,27H,2-5,8-10,12,14-16H2,1H3,(H,21,22)
• InChIKey: DPIOKMQCTMQIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(1-ethylpyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.617823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6474
• LogD (pH = 7.4): -1.4066796
• Log P: 0.028867126
• 摩尔折射率: 119.1392 cm^3
• 极化性: 41.456264 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.87
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 6