7-(cyclopropylmethyl)-2-(5-phenyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 781874
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cnoc1c1ccccc1)CC1CC1
• InChI: InChI=1S/C22H25N3O3/c26-20(18-13-23-28-19(18)17-5-2-1-3-6-17)25-12-10-22(15-25)9-4-11-24(21(22)27)14-16-7-8-16/h1-3,5-6,13,16H,4,7-12,14-15H2
• InChIKey: RCAOPYVJIMVSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(5-phenyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5-phenyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-phenylisoxazol-4-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): 1.9354949
• LogD (pH = 7.4): 1.9354964
• Log P: 1.9354964
• 摩尔折射率: 105.9404 cm^3
• 极化性: 41.228725 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: 0.87
• LOG S: -2.71
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4