9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 390319
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: c1(c(ccs1)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C15H23NO2S/c1-12-4-10-19-13(12)11-16-7-5-15(6-8-16)14(17)3-2-9-18-15/h4,10,14,17H,2-3,5-9,11H2,1H3
• InChIKey: ZSDHRLWBVFIAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3-methyl-2-thienyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2057674
• LogD (pH = 7.4): 0.38178197
• Log P: 2.0013626
• 摩尔折射率: 78.4004 cm^3
• 极化性: 30.53498 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.56
• LOG S: -3.29
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2