1-methoxy-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 564772
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C2(CCN(C(=O)Cc3ccc(SC)cc3)CC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2O3S/c1-23-20-16(21)7-8-18(20)9-11-19(12-10-18)17(22)13-14-3-5-15(24-2)6-4-14/h3-6H,7-13H2,1-2H3
• InChIKey: WJDIHWHEENXSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-{[4-(methylthio)phenyl]acetyl}-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4351958
• LogD (pH = 7.4): 1.4351958
• Log P: 1.4351958
• 摩尔折射率: 95.5975 cm^3
• 极化性: 37.12857 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4