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

• ChemBase编号: 709523
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H28N4OS/c1-3-6-23-11-17(22)21-8-14-4-5-15(21)9-20(7-14)10-16-13(2)18-12-19-16/h12,14-15H,3-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: XMIDTPUUHOCGPB-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2536885
• LogD (pH = 7.4): 0.48927367
• Log P: 0.8807709
• 摩尔折射率: 95.9692 cm^3
• 极化性: 37.18786 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.7
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6