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

• ChemBase编号: 591160
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C18H25N3O4/c1-24-10-9-20-7-2-5-18(17(20)23)6-8-21(12-18)16(22)14-11-15(25-19-14)13-3-4-13/h11,13H,2-10,12H2,1H3
• InChIKey: UKLFVSMTCQCZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54989785
• LogD (pH = 7.4): 0.54989815
• Log P: 0.54989815
• 摩尔折射率: 91.9993 cm^3
• 极化性: 34.666878 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.56
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5