N-{[8-(2,6-dimethylhept-5-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 388144
• 分子式: C21H38N2O3
• 平均质量: 366.53802
• 单一同位素质量: 366.28824309
• SMILES: N1(CCC2(OC(CNC(=O)COC)CC2)CC1)CC(CCC=C(C)C)C
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)CC(CCC=C(C)C)C
• InChI: InChI=1S/C21H38N2O3/c1-17(2)6-5-7-18(3)15-23-12-10-21(11-13-23)9-8-19(26-21)14-22-20(24)16-25-4/h6,18-19H,5,7-16H2,1-4H3,(H,22,24)
• InChIKey: LBMYFMLTAPGMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(2,6-dimethylhept-5-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[8-(2,6-dimethylhept-5-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[8-(2,6-dimethyl-5-hepten-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.184669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0401988
• LogD (pH = 7.4): 0.37403357
• Log P: 2.2924476
• 摩尔折射率: 106.9582 cm^3
• 极化性: 41.826332 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8