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

• ChemBase编号: 641242
• 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(Cc4cc(ccc4)C)CCC3)CC2)cc(no1)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)20-13-21(28-24-20)22(27)26-11-9-23(16-26)8-5-10-25(15-23)14-19-7-4-6-18(3)12-19/h4,6-7,12-13,17H,5,8-11,14-16H2,1-3H3
• InChIKey: CCRDEOWYZOVFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-isopropyl-1,2-oxazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-isopropyl-5-isoxazolyl)carbonyl]-7-(3-methylbenzyl)-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): 0.5788186
• LogD (pH = 7.4): 2.2230895
• Log P: 3.716354
• 摩尔折射率: 112.4776 cm^3
• 极化性: 42.594997 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: -5.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3