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

• ChemBase编号: 453534
• 分子式: C23H27FN2OS
• 平均质量: 398.5366832
• 单一同位素质量: 398.18281271
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2OS/c24-21-6-4-19(5-7-21)14-25-10-2-8-23(17-25)9-11-26(18-23)15-22-13-20(16-28-22)3-1-12-27/h4-7,13,16,27H,2,8-12,14-15,17-18H2
• InChIKey: JRACYCPBEDKEQM-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-3-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-3-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-3-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89275837
• LogD (pH = 7.4): 1.8000662
• Log P: 3.9489756
• 摩尔折射率: 111.549 cm^3
• 极化性: 43.263752 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: -3.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6