3-[5-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 376607
• 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(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2OS/c24-20-6-4-19(5-7-20)15-25-12-2-10-23(17-25)11-13-26(18-23)16-22-9-8-21(28-22)3-1-14-27/h4-9,27H,2,10-18H2
• InChIKey: MXYGCKDNXIBMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({7-[(4-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-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[7-(4-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: 14.009591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7233657
• LogD (pH = 7.4): 2.0095425
• Log P: 4.081415
• 摩尔折射率: 111.3331 cm^3
• 极化性: 43.273922 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