2-(3-phenyl-1,2-oxazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 549399
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c(noc1)c1ccccc1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-11-23-12-6-9-21(20(23)26)10-13-24(15-21)19(25)17-14-27-22-18(17)16-7-4-3-5-8-16/h3-5,7-8,14H,2,6,9-13,15H2,1H3
• InChIKey: SBBRUVWNKRTUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenyl-1,2-oxazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-phenyl-1,2-oxazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-phenylisoxazol-4-yl)carbonyl]-7-propyl-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): 2.500098
• LogD (pH = 7.4): 2.5000987
• Log P: 2.5000987
• 摩尔折射率: 103.0215 cm^3
• 极化性: 40.1104 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: 0.73
• LOG S: -2.5
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4