7-(cyclobutylmethyl)-2-(3-phenyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 649318
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1onc(c1)c1ccccc1)CC1CCC1
• InChI: InChI=1S/C23H27N3O3/c27-21(20-14-19(24-29-20)18-8-2-1-3-9-18)26-13-11-23(16-26)10-5-12-25(22(23)28)15-17-6-4-7-17/h1-3,8-9,14,17H,4-7,10-13,15-16H2
• InChIKey: ODJKJJBEZNKROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-phenyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-phenyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-phenylisoxazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.765914
• LogD (pH = 7.4): 2.7659154
• Log P: 2.7659154
• 摩尔折射率: 110.1694 cm^3
• 极化性: 43.067265 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4