9-[(5-methylthiophen-2-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 611637
• 分子式: C14H21NOS
• 平均质量: 251.38764
• 单一同位素质量: 251.1343853
• SMILES: s1c(ccc1C)CN1CC2(OCC1)CCCC2
• Canonical SMILES: Cc1ccc(s1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C14H21NOS/c1-12-4-5-13(17-12)10-15-8-9-16-14(11-15)6-2-3-7-14/h4-5H,2-3,6-11H2,1H3
• InChIKey: SKSGGNLTIXOISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-methylthiophen-2-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[(5-methylthiophen-2-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(5-methyl-2-thienyl)methyl]-6-oxa-9-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): 1.0148655
• LogD (pH = 7.4): 2.784063
• Log P: 3.533355
• 摩尔折射率: 71.9242 cm^3
• 极化性: 28.070927 Å^3
• 极化表面积: 12.47 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: 2.83
• LOG S: -2.44
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2