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

• ChemBase编号: 847467
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CCC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C23H32N4O2/c1-3-4-20-5-6-21(29-20)16-26-11-9-23(10-12-26)8-7-22(28)27(17-23)15-19-14-24-18(2)13-25-19/h5-6,13-14H,3-4,7-12,15-17H2,1-2H3
• InChIKey: APRJDMDWLFGUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-propyl-2-furyl)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): -1.4213877
• LogD (pH = 7.4): 0.31117684
• Log P: 1.5280553
• 摩尔折射率: 112.7965 cm^3
• 极化性: 43.736782 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.01
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6