8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 472492
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H23NO3S/c19-16(15-5-4-14(22-15)13-3-1-11-20-13)18-9-7-17(8-10-18)6-2-12-21-17/h4-5,13H,1-3,6-12H2
• InChIKey: AEYUKQXORWWEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9486526
• LogD (pH = 7.4): 1.9486526
• Log P: 1.9486526
• 摩尔折射率: 86.2882 cm^3
• 极化性: 33.16274 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.68
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2