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

• ChemBase编号: 411743
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H28N4O3/c1-15-11-24-18(12-23-15)13-26-14-22(5-4-20(26)27)6-8-25(9-7-22)21(28)19-10-16(2)29-17(19)3/h10-12H,4-9,13-14H2,1-3H3
• InChIKey: BWVFNEPUUXBVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylfuran-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylfuran-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethyl-3-furoyl)-2-[(5-methylpyrazin-2-yl)methyl]-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): 0.19710481
• LogD (pH = 7.4): 0.19711988
• Log P: 0.19712007
• 摩尔折射率: 109.2728 cm^3
• 极化性: 41.325928 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: 0.97
• LOG S: -2.92
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3