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

• ChemBase编号: 349587
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)c3cc(ccc3)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C22H32N2O3/c1-16(2)13-20(25)24-11-9-22(10-12-24)8-7-19(27-22)15-23-21(26)18-6-4-5-17(3)14-18/h4-6,14,16,19H,7-13,15H2,1-3H3,(H,23,26)
• InChIKey: SUVWNAKIPNMLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.589165
• LogD (pH = 7.4): 2.5891654
• Log P: 2.5891654
• 摩尔折射率: 106.7174 cm^3
• 极化性: 41.15056 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.16
• LOG S: -6.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4