1-(5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 371304
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C16H21NO4S/c1-11(18)12-4-5-13(22-12)15(20)17-8-6-16(7-9-17)14(19)3-2-10-21-16/h4-5,14,19H,2-3,6-10H2,1H3
• InChIKey: RONBIIRKCIESNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-{5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 13.907336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53462386
• LogD (pH = 7.4): 0.53462374
• Log P: 0.53462386
• 摩尔折射率: 83.8752 cm^3
• 极化性: 32.094666 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.04
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2