(1S,5R)-3-{[3-(methylsulfanyl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 858296
• 分子式: C19H23N3OS2
• 平均质量: 373.53542
• 单一同位素质量: 373.12825437
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(SC)ccc1)Cc1ncsc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H23N3OS2/c1-24-18-4-2-3-14(7-18)8-21-9-15-5-6-17(11-21)22(19(15)23)10-16-12-25-13-20-16/h2-4,7,12-13,15,17H,5-6,8-11H2,1H3/t15-,17+/m0/s1
• InChIKey: FRQLNAFHVYITCU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(methylsulfanyl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(methylsulfanyl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(methylthio)benzyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5475704
• LogD (pH = 7.4): 2.2633126
• Log P: 2.7652674
• 摩尔折射率: 104.2031 cm^3
• 极化性: 40.426086 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5