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

• ChemBase编号: 394572
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)CCc3ccc(cc3)OC)CC2)CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C24H36N2O4/c1-18(2)16-23(28)26-14-12-24(13-15-26)11-10-21(30-24)17-25-22(27)9-6-19-4-7-20(29-3)8-5-19/h4-5,7-8,18,21H,6,9-17H2,1-3H3,(H,25,27)
• InChIKey: UPBWEKMJBGAVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3428063
• LogD (pH = 7.4): 2.3428068
• Log P: 2.3428068
• 摩尔折射率: 116.7918 cm^3
• 极化性: 45.806553 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6