2-(propylsulfanyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 586142
• 分子式: C16H25N3OS2
• 平均质量: 339.5192
• 单一同位素质量: 339.14390444
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H25N3OS2/c1-2-5-21-11-16(20)19-7-13-3-4-15(19)9-18(6-13)8-14-10-22-12-17-14/h10,12-13,15H,2-9,11H2,1H3/t13-,15+/m0/s1
• InChIKey: WRPFDIKNIDREAG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(propylthio)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5775093
• LogD (pH = 7.4): 1.6272844
• Log P: 1.6881343
• 摩尔折射率: 93.2316 cm^3
• 极化性: 36.389942 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6