5-tert-butyl-4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide

• ChemBase编号: 708459
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H30N2O4/c1-18(2,3)16-13(11-14(25-16)17(20)23)12-21-8-6-19(7-9-21)15(22)5-4-10-24-19/h11,15,22H,4-10,12H2,1-3H3,(H2,20,23)
• InChIKey: VHDIBCKEWPCFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.53728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.484898
• LogD (pH = 7.4): 0.27535117
• Log P: 0.95100427
• 摩尔折射率: 96.482 cm^3
• 极化性: 37.140957 Å^3
• 极化表面积: 88.93 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: 2.78
• LOG S: -4.13
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4