9-[(2-phenylpyrimidin-5-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 331900
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)c1ccccc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2cnc(nc2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C23H28N4O/c1-2-12-27-18-23(9-8-21(27)28)10-13-26(14-11-23)17-19-15-24-22(25-16-19)20-6-4-3-5-7-20/h2-7,15-16H,1,8-14,17-18H2
• InChIKey: JQCTWLMSDHZAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-phenylpyrimidin-5-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-phenylpyrimidin-5-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(2-phenylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24685264
• LogD (pH = 7.4): 2.0372474
• Log P: 3.028865
• 摩尔折射率: 123.0009 cm^3
• 极化性: 43.81078 Å^3
• 极化表面积: 49.33 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: 2.88
• LOG S: -4.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5