5-tert-butyl-4-({8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 771060
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cc(oc2C(C)(C)C)C(=O)N)CCC1=O
• InChI: InChI=1S/C21H33N3O3/c1-5-24-14-21(9-7-17(24)25)8-6-10-23(13-21)12-15-11-16(19(22)26)27-18(15)20(2,3)4/h11H,5-10,12-14H2,1-4H3,(H2,22,26)
• InChIKey: XJLHEBBQPRHVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-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): -0.96029603
• LogD (pH = 7.4): 0.81380045
• Log P: 1.6878457
• 摩尔折射率: 106.3701 cm^3
• 极化性: 40.704422 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.62
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5