(1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 469425
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: N1(C(=O)[C@H]2N(Cc3n(c4ncccn4)ccc3)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H21N5OS/c1-28-19-8-3-2-7-17(19)26-16-12-18(20(26)27)24(14-16)13-15-6-4-11-25(15)21-22-9-5-10-23-21/h2-11,16,18H,12-14H2,1H3/t16-,18-/m0/s1
• InChIKey: XWUZSBPBKJIMHB-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-[2-(methylthio)phenyl]-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.369379
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5590804
• LogD (pH = 7.4): 2.9368887
• Log P: 2.9446397
• 摩尔折射率: 121.4205 cm^3
• 极化性: 42.649292 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -1.87
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4