7-[(4-fluorophenyl)methyl]-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 402025
• 分子式: C21H25FN2OS
• 平均质量: 372.4994032
• 单一同位素质量: 372.16716265
• SMILES: C(=O)(N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)c1c(ccs1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C21H25FN2OS/c1-16-7-12-26-19(16)20(25)24-11-9-21(15-24)8-2-10-23(14-21)13-17-3-5-18(22)6-4-17/h3-7,12H,2,8-11,13-15H2,1H3
• InChIKey: TZQLPFJQPROAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(3-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4951228
• LogD (pH = 7.4): 3.2691092
• Log P: 4.1124983
• 摩尔折射率: 104.4715 cm^3
• 极化性: 39.480488 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3