7-(cyclobutylmethyl)-2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 485628
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncoc1C1CC1)CC1CCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(16-17(15-5-6-15)26-13-21-16)23-10-8-20(12-23)7-2-9-22(19(20)25)11-14-3-1-4-14/h13-15H,1-12H2
• InChIKey: OFHJAKXYNRQDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(5-cyclopropyl-1,3-oxazol-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): 1.3993642
• LogD (pH = 7.4): 1.3993655
• Log P: 1.3993655
• 摩尔折射率: 96.7662 cm^3
• 极化性: 36.879745 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: 0.93
• LOG S: -3.71
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4