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

• ChemBase编号: 336368
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)CCc3ccccc3)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C23H34N2O3/c1-18(2)16-22(27)25-14-12-23(13-15-25)11-10-20(28-23)17-24-21(26)9-8-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H,24,26)
• InChIKey: SZOFZPVHOPSCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.711407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5004778
• LogD (pH = 7.4): 2.500478
• Log P: 2.500478
• 摩尔折射率: 110.3286 cm^3
• 极化性: 43.285175 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6