2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 754288
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1sc(cc1)C)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C15H22N2OS/c1-12-3-4-13(19-12)10-17-7-5-15(6-8-17)9-14(18)16(2)11-15/h3-4H,5-11H2,1-2H3
• InChIKey: KGUGNEBXFZMILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(5-methyl-2-thienyl)methyl]-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): -1.3334574
• LogD (pH = 7.4): 0.2119494
• Log P: 1.9133594
• 摩尔折射率: 79.108 cm^3
• 极化性: 30.431818 Å^3
• 极化表面积: 23.55 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: 1.86
• LOG S: -2.82
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2