8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 708222
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(ncc(s1)CN1CCC2(OCCC2)CCC1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)CN1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H27N3OS/c1-2-10-20(9-1)16-18-13-15(22-16)14-19-8-3-5-17(7-11-19)6-4-12-21-17/h13H,1-12,14H2
• InChIKey: FXXWQNHCKDADSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45534924
• LogD (pH = 7.4): 1.1668074
• Log P: 2.712081
• 摩尔折射率: 91.5868 cm^3
• 极化性: 35.051414 Å^3
• 极化表面积: 28.6 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: 2.0
• LOG S: -2.24
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3