5-methoxy-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 719922
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3OC)scc2c1CCCC2
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H27NO3S/c1-22-16-7-4-12-23-19(16)8-10-20(11-9-19)18(21)17-15-6-3-2-5-14(15)13-24-17/h13,16H,2-12H2,1H3
• InChIKey: DJCGCXIMSGLDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

Provided by Chembridge

• LOG S: -4.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 3.31

JChem

• 摩尔折射率: 95.9217 cm^3
• 极化性: 36.669064 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9399176
• LogD (pH = 7.4): 2.9399176
• Log P: 2.9399176