2-methyl-8-{2-[3-(methylsulfanyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 329490
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1cc(SC)ccc1)CC2)C
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H24N2O2S/c1-19-13-18(12-17(19)22)6-8-20(9-7-18)16(21)11-14-4-3-5-15(10-14)23-2/h3-5,10H,6-9,11-13H2,1-2H3
• InChIKey: NGGAPDBGPIYBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-[3-(methylsulfanyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{2-[3-(methylsulfanyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{[3-(methylthio)phenyl]acetyl}-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): 1.3195952
• LogD (pH = 7.4): 1.3195955
• Log P: 1.3195955
• 摩尔折射率: 94.3012 cm^3
• 极化性: 36.42578 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3