(1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 335863
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ncccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H19N3OS/c1-23-17-8-3-2-7-15(17)21-14-10-16(18(21)22)20(12-14)11-13-6-4-5-9-19-13/h2-9,14,16H,10-12H2,1H3/t14-,16-/m0/s1
• InChIKey: ZGYLKPIWSDXLOJ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-[2-(methylthio)phenyl]-5-(2-pyridinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.369123
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0620134
• LogD (pH = 7.4): 2.1700745
• Log P: 2.1716437
• 摩尔折射率: 92.5012 cm^3
• 极化性: 36.225166 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3