3-[5-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 772346
• 分子式: C23H27FN2OS
• 平均质量: 398.5366832
• 单一同位素质量: 398.18281271
• SMILES: s1c(ccc1C#CCO)CN1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2OS/c24-22-7-2-1-5-19(22)15-25-12-4-10-23(17-25)11-13-26(18-23)16-21-9-8-20(28-21)6-3-14-27/h1-2,5,7-9,27H,4,10-18H2
• InChIKey: KIJLCXRVDCPMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-2-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55428267
• LogD (pH = 7.4): 2.1220362
• Log P: 4.081415
• 摩尔折射率: 111.3331 cm^3
• 极化性: 43.273773 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.92
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6