9-[(4-tert-butylphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 373277
• 分子式: C23H34N2O
• 平均质量: 354.52886
• 单一同位素质量: 354.26711372
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(C)(C)C)cc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2ccc(cc2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C23H34N2O/c1-5-14-25-18-23(11-10-21(25)26)12-15-24(16-13-23)17-19-6-8-20(9-7-19)22(2,3)4/h5-9H,1,10-18H2,2-4H3
• InChIKey: FEUQBHMEVNJOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-tert-butylphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-tert-butylphenyl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-(4-tert-butylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.832392
• LogD (pH = 7.4): 2.382126
• Log P: 4.075492
• 摩尔折射率: 109.5914 cm^3
• 极化性: 42.626167 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5