(1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 677299
• 分子式: C20H19ClN2O3S
• 平均质量: 402.89446
• 单一同位素质量: 402.08049116
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(cc2c(c1)OCO2)Cl)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H19ClN2O3S/c1-27-19-5-3-2-4-15(19)23-13-7-16(20(23)24)22(10-13)9-12-6-17-18(8-14(12)21)26-11-25-17/h2-6,8,13,16H,7,9-11H2,1H3/t13-,16-/m0/s1
• InChIKey: ZTPYDSLJWMQMPS-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.370787
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4281907
• LogD (pH = 7.4): 3.5335984
• Log P: 3.5351224
• 摩尔折射率: 105.752 cm^3
• 极化性: 41.47002 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -1.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3