9-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 788227
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)CC)CC2)CCc1ccccc1
• Canonical SMILES: CCc1noc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-2-20-16-21(28-24-20)17-25-14-11-23(12-15-25)10-8-22(27)26(18-23)13-9-19-6-4-3-5-7-19/h3-7,16H,2,8-15,17-18H2,1H3
• InChIKey: VKFVYHUWEPJVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-ethylisoxazol-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39239487
• LogD (pH = 7.4): 2.1629465
• Log P: 2.9287727
• 摩尔折射率: 111.6683 cm^3
• 极化性: 42.88014 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6