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

• ChemBase编号: 460963
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H31N3O4/c1-19(2,3)16-14(11-15(27-16)17(21)25)12-22-8-6-20(13-22)5-4-7-23(9-10-24)18(20)26/h11,24H,4-10,12-13H2,1-3H3,(H2,21,25)
• InChIKey: IQWWDDREUZERQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.628891
• LogD (pH = 7.4): -1.0180734
• Log P: 0.552394
• 摩尔折射率: 103.5186 cm^3
• 极化性: 39.512577 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6