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

• ChemBase编号: 334438
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: N1(C(=O)CC(CC)C)CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: CCC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C22H38N2O3/c1-3-17(2)15-20(25)24-13-11-22(12-14-24)10-9-19(27-22)16-23-21(26)18-7-5-4-6-8-18/h17-19H,3-16H2,1-2H3,(H,23,26)
• InChIKey: WCMRRLNXAISJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.69468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7796397
• LogD (pH = 7.4): 2.7796404
• Log P: 2.7796404
• 摩尔折射率: 106.8089 cm^3
• 极化性: 42.17402 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5