7-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 578988
• 分子式: C18H18F3N3O2S
• 平均质量: 397.4146296
• 单一同位素质量: 397.10718249
• SMILES: n1c(scc1CN1CC2(OC(=O)NC2)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S/c19-18(20,21)13-4-2-12(3-5-13)15-23-14(9-27-15)8-24-7-1-6-17(11-24)10-22-16(25)26-17/h2-5,9H,1,6-8,10-11H2,(H,22,25)
• InChIKey: OYIIJCLWYOAJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.746682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.827951
• LogD (pH = 7.4): 3.2458704
• Log P: 3.4164882
• 摩尔折射率: 104.5112 cm^3
• 极化性: 36.21502 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4