{9-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 851064
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1([nH]nc(c1)CC)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]nc(c1)CC)Cc1cocc1
• InChI: InChI=1S/C21H32N4O2/c1-2-19-11-20(23-22-19)14-24-7-4-21(5-8-24)6-9-25(13-18(21)15-26)12-17-3-10-27-16-17/h3,10-11,16,18,26H,2,4-9,12-15H2,1H3,(H,22,23)
• InChIKey: TWDZIAZBEVQULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(5-ethyl-2H-pyrazol-3-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.491447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9223297
• LogD (pH = 7.4): -0.51708335
• Log P: 1.4858394
• 摩尔折射率: 108.5021 cm^3
• 极化性: 41.50463 Å^3
• 极化表面积: 68.53 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: 1.24
• LOG S: -1.97
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 6