2-ethyl-9-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 861023
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1noc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-3-24-15-19(18-7-5-4-6-8-18)14-22(16-24)9-11-25(12-10-22)21(26)20-13-17(2)27-23-20/h4-8,13,19H,3,9-12,14-16H2,1-2H3
• InChIKey: WXWJYDUOARUNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(5-methyl-3-isoxazolyl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4952836
• LogD (pH = 7.4): 0.7091847
• Log P: 2.9132235
• 摩尔折射率: 108.0013 cm^3
• 极化性: 40.758797 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3