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

• ChemBase编号: 685541
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CC3(CN(CCC4CCCCC4)CCC3)CC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-14-19(22-26-17)20(25)24-13-10-21(16-24)9-5-11-23(15-21)12-8-18-6-3-2-4-7-18/h14,18H,2-13,15-16H2,1H3
• InChIKey: HMGBJYQWUVJSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-[(5-methyl-3-isoxazolyl)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): -0.16456202
• LogD (pH = 7.4): 1.0159414
• Log P: 3.2498758
• 摩尔折射率: 104.3541 cm^3
• 极化性: 39.725006 Å^3
• 极化表面积: 49.58 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: 3.55
• LOG S: -4.07
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4