5-tert-butyl-4-({2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide

• ChemBase编号: 663906
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H31N3O3/c1-19(2,3)17-14(11-15(26-17)18(21)25)12-23-9-7-20(8-10-23)6-5-16(24)22(4)13-20/h11H,5-10,12-13H2,1-4H3,(H2,21,25)
• InChIKey: IJGVWIBJTIRIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5676746
• LogD (pH = 7.4): 0.20231232
• Log P: 1.1751302
• 摩尔折射率: 101.7755 cm^3
• 极化性: 38.8669 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: 1.31
• LOG S: -2.95
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4