7-(5-methyl-4-phenylthiophene-3-carbonyl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 627991
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C20H23NO2S/c1-15-18(16-6-3-2-4-7-16)17(12-24-15)19(22)21-10-5-8-20(13-21)9-11-23-14-20/h2-4,6-7,12H,5,8-11,13-14H2,1H3
• InChIKey: MLJRPDWENVQAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-4-phenylthiophene-3-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-(5-methyl-4-phenylthiophene-3-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8269284
• LogD (pH = 7.4): 3.8269286
• Log P: 3.8269286
• 摩尔折射率: 98.0341 cm^3
• 极化性: 38.498886 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.29
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2