N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 865384
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(C(C2)C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1noc2c1CCCC2)Nc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-20(23-15-6-2-1-3-7-15)17-14-22(17)10-12-25(13-11-22)21(27)19-16-8-4-5-9-18(16)28-24-19/h1-3,6-7,17H,4-5,8-14H2,(H,23,26)
• InChIKey: DJJCNGDNZYSRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8687346
• LogD (pH = 7.4): 2.8687346
• Log P: 2.8687346
• 摩尔折射率: 107.3942 cm^3
• 极化性: 39.724743 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.73
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3