2-(acetamidomethyl)-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 676606
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C)C
• InChI: InChI=1S/C20H29N3O4/c1-14-4-5-18(26-3)17(12-14)22-19(25)23-10-8-20(9-11-23)7-6-16(27-20)13-21-15(2)24/h4-5,12,16H,6-11,13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: KQTLGULCXPRIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetamidomethyl)-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(acetamidomethyl)-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-(2-methoxy-5-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.887821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0528948
• LogD (pH = 7.4): 1.0528816
• Log P: 1.0528951
• 摩尔折射率: 103.8654 cm^3
• 极化性: 39.51452 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.37
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4