2-methyl-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 336412
• 分子式: C21H24F3N3O2S
• 平均质量: 439.4943696
• 单一同位素质量: 439.15413268
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3c(c(ccc3F)F)F)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H24F3N3O2S/c1-13-26-18(12-30-13)20(28)25-10-14-4-5-21(29-14)6-8-27(9-7-21)11-15-16(22)2-3-17(23)19(15)24/h2-3,12,14H,4-11H2,1H3,(H,25,28)
• InChIKey: UOSGBZQXRKNWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({8-[(2,3,6-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{[8-(2,3,6-trifluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]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): 0.18455559
• LogD (pH = 7.4): 1.9561447
• Log P: 2.7370129
• 摩尔折射率: 108.1674 cm^3
• 极化性: 40.686073 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: 3.62
• LOG S: -5.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5