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

• ChemBase编号: 698825
• 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)CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C23H31N3O2/c1-18-21(19(2)28-24-18)16-25-14-11-23(12-15-25)10-8-22(27)26(17-23)13-9-20-6-4-3-5-7-20/h3-7H,8-17H2,1-2H3
• InChIKey: WCYQITNKMIXDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-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): -0.36257532
• LogD (pH = 7.4): 1.3897036
• Log P: 2.5077972
• 摩尔折射率: 112.3136 cm^3
• 极化性: 42.802017 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5