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

• ChemBase编号: 844768
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• 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/C23H35N3O2/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/h17-19H,1-16H2
• InChIKey: ASDFUCLYAFPVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-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): -0.16540346
• LogD (pH = 7.4): 1.0068127
• Log P: 3.250991
• 摩尔折射率: 110.8149 cm^3
• 极化性: 42.674667 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: 3.58
• LOG S: -4.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5