2-{9-[(5-methylfuran-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 583420
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(o2)C)CCC1=O
• InChI: InChI=1S/C17H25N3O3/c1-13-2-3-14(23-13)10-19-8-6-17(7-9-19)5-4-16(22)20(12-17)11-15(18)21/h2-3H,4-12H2,1H3,(H2,18,21)
• InChIKey: STCBKELYTKWEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(5-methylfuran-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(5-methylfuran-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{9-[(5-methyl-2-furyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.014877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2657514
• LogD (pH = 7.4): -1.5487051
• Log P: -0.2699654
• 摩尔折射率: 87.2102 cm^3
• 极化性: 33.566803 Å^3
• 极化表面积: 79.78 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: 1
• Log P: 0.42
• LOG S: -1.89
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4