N-(3-chloro-4-methylphenyl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 695877
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H26ClN3O3/c1-13-3-4-15(11-17(13)20)22-18(25)23-9-7-19(8-10-23)6-5-16(26-19)12-21-14(2)24/h3-4,11,16H,5-10,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: QESPJLCVWSTYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-(3-chloro-4-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.814611
• LogD (pH = 7.4): 1.8146106
• Log P: 1.814611
• 摩尔折射率: 102.207 cm^3
• 极化性: 38.87912 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3