(1S,4S)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 600277
• 分子式: C22H24N2OS
• 平均质量: 364.50376
• 单一同位素质量: 364.1609344
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C/C(=C/c1ccccc1)/C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C22H24N2OS/c1-16(12-17-8-4-3-5-9-17)14-23-15-18-13-20(23)22(25)24(18)19-10-6-7-11-21(19)26-2/h3-12,18,20H,13-15H2,1-2H3/b16-12+/t18-,20-/m0/s1
• InChIKey: ATXWXOJGSHBGLJ-NBICIMBNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.4450753
• LogD (pH = 7.4): 4.1387134
• Log P: 4.1611214
• 摩尔折射率: 109.7809 cm^3
• 极化性: 42.51552 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
• Acid pKa: 17.371153
• 质子受体: 2