1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 557808
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H26N2O3S/c1-13-14(23-12-18-13)5-6-16(20)19-9-7-17(8-10-19)15(21-2)4-3-11-22-17/h12,15H,3-11H2,1-2H3
• InChIKey: WHDFEABWTJIXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 5-methoxy-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92178506
• LogD (pH = 7.4): 0.9221143
• Log P: 0.9221185
• 摩尔折射率: 89.94 cm^3
• 极化性: 34.980206 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.5
• LOG S: -2.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4