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

• ChemBase编号: 371686
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: C(=O)(c1c(ccs1)C)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C21H26N4O2S/c1-15-4-10-28-19(15)20(27)24-8-6-21(7-9-24)5-3-18(26)25(14-21)13-17-12-22-16(2)11-23-17/h4,10-12H,3,5-9,13-14H2,1-2H3
• InChIKey: ZWNWCDMBNFKJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(3-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(3-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(3-methyl-2-thienyl)carbonyl]-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): 1.0840394
• LogD (pH = 7.4): 1.0840545
• Log P: 1.0840547
• 摩尔折射率: 108.3911 cm^3
• 极化性: 41.350323 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.98
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3