9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 318443
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H25N5O2S/c1-14-9-22-16(10-21-14)11-25-13-20(4-3-18(25)26)5-7-24(8-6-20)19(27)17-12-28-15(2)23-17/h9-10,12H,3-8,11,13H2,1-2H3
• InChIKey: VNXFXOFGHDRERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.17455842
• LogD (pH = 7.4): -0.17454049
• Log P: -0.17454025
• 摩尔折射率: 105.7371 cm^3
• 极化性: 40.50298 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: -0.87
• LOG S: -2.68
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5