5-tert-butyl-4-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 778829
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-17(2,3)14-12(9-13(24-14)15(19)22)10-21-8-6-18(11-21)5-4-7-20-16(18)23/h9H,4-8,10-11H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: RNDLDAZJFKJKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.532129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.126252
• LogD (pH = 7.4): -0.4872755
• Log P: 1.0188199
• 摩尔折射率: 92.3296 cm^3
• 极化性: 35.19439 Å^3
• 极化表面积: 88.57 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: 2
• Log P: 0.18
• LOG S: -3.1
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4