2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 494684
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CC3(CN(CCc4ccccc4)CCC3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-22(20-21(19-7-8-19)28-17-24-20)26-14-11-23(16-26)10-4-12-25(15-23)13-9-18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2
• InChIKey: GDGJPVQZEPNACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47172615
• LogD (pH = 7.4): 1.0638984
• Log P: 2.7832272
• 摩尔折射率: 109.7595 cm^3
• 极化性: 41.86893 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.23
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5