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

• ChemBase编号: 315974
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-19-4-5-20(28-19)15-25-10-8-22(9-11-25)7-6-21(27)26(16-22)14-18-13-23-17(2)12-24-18/h4-5,12-13H,3,6-11,14-16H2,1-2H3
• InChIKey: UINCATJSGOCQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethylfuran-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethylfuran-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-2-furyl)methyl]-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): -1.8673872
• LogD (pH = 7.4): -0.13525365
• Log P: 1.0834866
• 摩尔折射率: 108.1955 cm^3
• 极化性: 41.896572 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.45
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5