5-tert-butyl-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)furan-2-carboxamide

• ChemBase编号: 739436
• 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)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-17(2,3)14-12(8-13(24-14)15(19)22)9-21-7-5-6-18(11-21)10-20(4)16(23)25-18/h8H,5-7,9-11H2,1-4H3,(H2,19,22)
• InChIKey: PFRPFOYYRBJWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82059145
• LogD (pH = 7.4): 0.88839406
• Log P: 1.3732252
• 摩尔折射率: 93.6591 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: 1.25
• LOG S: -2.81
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 4