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

• ChemBase编号: 491396
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(sc1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2csc(n2)C)CCC1=O
• InChI: InChI=1S/C20H27N5OS/c1-15-9-22-17(10-21-15)12-25-14-20(4-3-19(25)26)5-7-24(8-6-20)11-18-13-27-16(2)23-18/h9-10,13H,3-8,11-12,14H2,1-2H3
• InChIKey: YHFJOVUFQFWTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)methyl]-2,9-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): -1.811559
• LogD (pH = 7.4): -0.18073085
• Log P: 0.16448565
• 摩尔折射率: 105.2578 cm^3
• 极化性: 40.972095 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.4
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4