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

• ChemBase编号: 417766
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)C(C)(C)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H34N2O3/c1-14(2)12-16(22)21-10-8-19(9-11-21)7-6-15(24-19)13-20-17(23)18(3,4)5/h14-15H,6-13H2,1-5H3,(H,20,23)
• InChIKey: QKWSDFBAXDZDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0211055
• LogD (pH = 7.4): 2.021106
• Log P: 2.021106
• 摩尔折射率: 94.7081 cm^3
• 极化性: 37.381138 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4