2-(5-methyl-1,2-oxazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 848575
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(cc4)C(C)C)CCC3)CC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)20-7-5-19(6-8-20)14-25-11-4-9-23(15-25)10-12-26(16-23)22(27)21-13-18(3)28-24-21/h5-8,13,17H,4,9-12,14-16H2,1-3H3
• InChIKey: WSDKGHNQILZVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-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): 0.661383
• LogD (pH = 7.4): 2.3422534
• Log P: 3.7384598
• 摩尔折射率: 112.7345 cm^3
• 极化性: 42.596626 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: 3.72
• LOG S: -4.53
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3