1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 645483
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO4S/c1-22-14-4-2-5-15(12-14)24-13-17(21)19-9-7-18(8-10-19)16(20)6-3-11-23-18/h2,4-5,12,16,20H,3,6-11,13H2,1H3
• InChIKey: QMVHEYRCAGPUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: 9-{[(3-methoxyphenyl)thio]acetyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91126794
• LogD (pH = 7.4): 0.9112678
• Log P: 0.91126794
• 摩尔折射率: 94.9965 cm^3
• 极化性: 37.22756 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4