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

• ChemBase编号: 660768
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(cn(nc1)CC)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnn(c1)CC)Cc1cocc1
• InChI: InChI=1S/C21H32N4O2/c1-2-25-14-19(11-22-25)13-23-7-4-21(5-8-23)6-9-24(15-20(21)16-26)12-18-3-10-27-17-18/h3,10-11,14,17,20,26H,2,4-9,12-13,15-16H2,1H3
• InChIKey: VVGVLEUYLQRFPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.456931
• LogD (pH = 7.4): -1.0406071
• Log P: 1.2144163
• 摩尔折射率: 119.3708 cm^3
• 极化性: 41.503635 Å^3
• 极化表面积: 57.67 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: 1
• Log P: 0.63
• LOG S: -1.45
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6