4-acetamido-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 383953
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)c3ccc(NC(=O)C)cc3)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C23H33N3O4/c1-16(2)14-21(28)26-12-10-23(11-13-26)9-8-20(30-23)15-24-22(29)18-4-6-19(7-5-18)25-17(3)27/h4-7,16,20H,8-15H2,1-3H3,(H,24,29)(H,25,27)
• InChIKey: DADVYOXMLUMJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 4-acetamido-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 4-(acetylamino)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.731571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3134539
• LogD (pH = 7.4): 1.3134542
• Log P: 1.3134544
• 摩尔折射率: 116.5392 cm^3
• 极化性: 44.285183 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.1
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5