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

• ChemBase编号: 744478
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)c(occ1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2ccoc2C)CCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-15-10-23-17(11-22-15)12-25-14-21(7-4-19(25)26)6-3-8-24(13-21)20(27)18-5-9-28-16(18)2/h5,9-11H,3-4,6-8,12-14H2,1-2H3
• InChIKey: SFARSJVDJRELRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylfuran-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methylfuran-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-methyl-3-furoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-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): 0.15345092
• LogD (pH = 7.4): 0.15346602
• Log P: 0.15346621
• 摩尔折射率: 103.9691 cm^3
• 极化性: 39.56551 Å^3
• 极化表面积: 79.54 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: 0.64
• LOG S: -2.54
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3