8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 696858
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: n1c(scc1CN1C(=O)CCC2(OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1csc(n1)c1ccccc1)CCCO2
• InChI: InChI=1S/C19H22N2O2S/c22-17-7-9-19(8-4-12-23-19)10-11-21(17)13-16-14-24-18(20-16)15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2
• InChIKey: AJALIQURVKHWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5357845
• LogD (pH = 7.4): 2.5358908
• Log P: 2.5358922
• 摩尔折射率: 104.5647 cm^3
• 极化性: 37.23325 Å^3
• 极化表面积: 42.43 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: 3.01
• LOG S: -4.27
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3