5-tert-butyl-4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 355628
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H32N4O3/c1-19(2,3)17-14(11-15(27-17)18(21)26)12-24-10-9-23(4)20(13-24)6-5-16(25)22-8-7-20/h11H,5-10,12-13H2,1-4H3,(H2,21,26)(H,22,25)
• InChIKey: MLNWKLFOUSVOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.525211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6690767
• LogD (pH = 7.4): -0.998851
• Log P: 0.43006778
• 摩尔折射率: 105.3776 cm^3
• 极化性: 40.3959 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.9
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4