7-[(5-methylthiophen-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 731390
• 分子式: C14H21NOS
• 平均质量: 251.38764
• 单一同位素质量: 251.1343853
• SMILES: s1c(ccc1C)CN1CC2(COCC2)CCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C14H21NOS/c1-12-3-4-13(17-12)9-15-7-2-5-14(10-15)6-8-16-11-14/h3-4H,2,5-11H2,1H3
• InChIKey: BIGVRJKCOOTHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methylthiophen-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[(5-methylthiophen-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(5-methyl-2-thienyl)methyl]-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): -0.4272283
• LogD (pH = 7.4): 0.8650165
• Log P: 2.955547
• 摩尔折射率: 72.3529 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: 3.22
• LOG S: -2.99
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2