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

• ChemBase编号: 698853
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cscc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C21H26N4O2S/c1-16-11-23-18(12-22-16)13-25-15-21(4-2-19(25)26)5-7-24(8-6-21)20(27)10-17-3-9-28-14-17/h3,9,11-12,14H,2,4-8,10,13,15H2,1H3
• InChIKey: JCROIFAFBANYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(thiophen-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(thiophen-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(3-thienylacetyl)-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): 0.41834402
• LogD (pH = 7.4): 0.41835904
• Log P: 0.41835925
• 摩尔折射率: 107.6172 cm^3
• 极化性: 41.6244 Å^3
• 极化表面积: 66.4 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: 0.93
• LOG S: -2.9
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4