9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643992
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)C(C2)c2ccccc2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2c(C)noc2C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-4-26-16-23(14-20(22(26)27)19-8-6-5-7-9-19)10-12-25(13-11-23)15-21-17(2)24-28-18(21)3/h5-9,20H,4,10-16H2,1-3H3
• InChIKey: KJUQDOLJFHTTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-ethyl-4-phenyl-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): -0.31947008
• LogD (pH = 7.4): 1.4371156
• Log P: 2.528261
• 摩尔折射率: 112.3641 cm^3
• 极化性: 42.800434 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: 2.89
• LOG S: -4.45
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4