5-tert-butyl-4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide

• ChemBase编号: 816965
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-17(2,3)14-12(9-13(24-14)15(19)22)10-21-7-5-18(6-8-21)11-20(4)16(23)25-18/h9H,5-8,10-11H2,1-4H3,(H2,19,22)
• InChIKey: UVNLALQFANHTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4120568
• LogD (pH = 7.4): 0.3299116
• Log P: 0.91582227
• 摩尔折射率: 93.8799 cm^3
• 极化性: 35.91673 Å^3
• 极化表面积: 89.01 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: 1
• Log P: 1.36
• LOG S: -2.91
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 4