2-(4-chloro-2-methylphenoxy)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 381199
• 分子式: C24H35ClN2O4
• 平均质量: 450.9987
• 单一同位素质量: 450.22853529
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)C(Oc3c(cc(cc3)Cl)C)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C(Oc1ccc(cc1C)Cl)C)C
• InChI: InChI=1S/C24H35ClN2O4/c1-16(2)13-22(28)27-11-9-24(10-12-27)8-7-20(31-24)15-26-23(29)18(4)30-21-6-5-19(25)14-17(21)3/h5-6,14,16,18,20H,7-13,15H2,1-4H3,(H,26,29)
• InChIKey: ZWFFGUPJWAEPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.538995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4247031
• LogD (pH = 7.4): 3.4247031
• Log P: 3.4247034
• 摩尔折射率: 121.3077 cm^3
• 极化性: 47.613224 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6