1-methoxy-8-[(3-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 565745
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C2(CCN(Cc3c(ccs3)C)CC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C15H22N2O2S/c1-12-4-10-20-13(12)11-16-8-6-15(7-9-16)5-3-14(18)17(15)19-2/h4,10H,3,5-9,11H2,1-2H3
• InChIKey: NPOUDPGYOSTWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[(3-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[(3-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-[(3-methyl-2-thienyl)methyl]-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): -1.2887416
• LogD (pH = 7.4): 0.3186812
• Log P: 1.8965204
• 摩尔折射率: 80.3892 cm^3
• 极化性: 31.136135 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3