N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 419665
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3c(F)cccc3)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2S/c1-15-24-19(14-28-15)20(26)23-12-17-6-7-21(27-17)8-10-25(11-9-21)13-16-4-2-3-5-18(16)22/h2-5,14,17H,6-13H2,1H3,(H,23,26)
• InChIKey: IQZXBHZNNPIATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37988767
• LogD (pH = 7.4): 1.3794506
• Log P: 2.451609
• 摩尔折射率: 107.7346 cm^3
• 极化性: 41.17917 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5