8-(2-methyl-1,3-thiazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 582565
• 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)N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2csc(n2)C)CCC1=O
• InChI: InChI=1S/C20H25N5O2S/c1-14-8-22-16(9-21-14)10-25-13-20(6-4-18(25)26)5-3-7-24(12-20)19(27)17-11-28-15(2)23-17/h8-9,11H,3-7,10,12-13H2,1-2H3
• InChIKey: SGNIWONUQJPRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1,3-thiazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methyl-1,3-thiazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.018650955
• LogD (pH = 7.4): -0.018633025
• Log P: -0.018632796
• 摩尔折射率: 105.5831 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.79
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3