2-(acetamidomethyl)-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 406115
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1c(CCC)cccc1
• Canonical SMILES: CCCc1ccccc1NC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C
• InChI: InChI=1S/C21H31N3O3/c1-3-6-17-7-4-5-8-19(17)23-20(26)24-13-11-21(12-14-24)10-9-18(27-21)15-22-16(2)25/h4-5,7-8,18H,3,6,9-15H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: RTNOBWPHMZCEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetamidomethyl)-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(acetamidomethyl)-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.51893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0997036
• LogD (pH = 7.4): 2.0997033
• Log P: 2.0997036
• 摩尔折射率: 106.6042 cm^3
• 极化性: 40.65558 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.68
• LOG S: -3.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5