2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 534947
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C21H28N4OS/c1-16-11-23-18(12-22-16)13-25-15-21(6-5-20(25)26)7-9-24(10-8-21)14-19-4-3-17(2)27-19/h3-4,11-12H,5-10,13-15H2,1-2H3
• InChIKey: QDWYFNKHYXQYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-methyl-2-thienyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4458959
• LogD (pH = 7.4): 0.017161543
• Log P: 1.8598984
• 摩尔折射率: 108.0771 cm^3
• 极化性: 41.839138 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4