5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 495756
• 分子式: C24H30FN5O3
• 平均质量: 455.5251032
• 单一同位素质量: 455.23326807
• SMILES: c1(N2CCN(C(=O)CCC3(NC(=O)CC3)Cc3c(ccc(c3)OC)F)CCC2)ncccn1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCCN(CC1)c1ncccn1)F
• InChI: InChI=1S/C24H30FN5O3/c1-33-19-4-5-20(25)18(16-19)17-24(8-6-21(31)28-24)9-7-22(32)29-12-3-13-30(15-14-29)23-26-10-2-11-27-23/h2,4-5,10-11,16H,3,6-9,12-15,17H2,1H3,(H,28,31)
• InChIKey: UVKWCAUHVWHSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(2-fluoro-5-methoxybenzyl)-5-{3-oxo-3-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.377361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.59745
• LogD (pH = 7.4): 1.5996054
• Log P: 1.5996335
• 摩尔折射率: 123.0438 cm^3
• 极化性: 46.40521 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.02
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6