7-[(4-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 397717
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: c1(nc(sc1)C)C(=O)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H24FN3OS/c1-15-22-18(12-26-15)19(25)24-10-8-20(14-24)7-2-9-23(13-20)11-16-3-5-17(21)6-4-16/h3-6,12H,2,7-11,13-14H2,1H3
• InChIKey: VNOPQDAOUKPXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26563144
• LogD (pH = 7.4): 2.0389016
• Log P: 2.8539035
• 摩尔折射率: 101.8175 cm^3
• 极化性: 38.624016 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3