8-(1-benzothiophene-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 495454
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc3c(scc3)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C19H22N2O2S/c1-2-20-13-19(12-17(20)22)6-8-21(9-7-19)18(23)15-3-4-16-14(11-15)5-10-24-16/h3-5,10-11H,2,6-9,12-13H2,1H3
• InChIKey: WVVXHRMFGABQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophene-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-benzothiophene-5-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(1-benzothien-5-ylcarbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9440453
• LogD (pH = 7.4): 1.9440457
• Log P: 1.9440457
• 摩尔折射率: 95.5796 cm^3
• 极化性: 37.488716 Å^3
• 极化表面积: 40.62 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: 3.1
• LOG S: -4.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2