7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 791305
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C18H25NO2S/c20-17(16-11-14-5-2-1-3-6-15(14)22-16)19-9-4-7-18(12-19)8-10-21-13-18/h11H,1-10,12-13H2
• InChIKey: NNLMJXJSOFXRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-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): 3.695544
• LogD (pH = 7.4): 3.6955442
• Log P: 3.6955442
• 摩尔折射率: 89.647 cm^3
• 极化性: 34.121952 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.25
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1