(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(methylsulfanyl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 773911
• 分子式: C16H28N4S
• 平均质量: 308.48532
• 单一同位素质量: 308.20346792
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCCSC
• Canonical SMILES: CSCCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H28N4S/c1-13-16(18-12-17-13)11-19-8-14-4-5-15(10-19)20(9-14)6-3-7-21-2/h12,14-15H,3-11H2,1-2H3,(H,17,18)/t14-,15+/m0/s1
• InChIKey: ZGOXZIHZYLXUJU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(methylsulfanyl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[3-(methylsulfanyl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(methylthio)propyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8775718
• LogD (pH = 7.4): -0.23454714
• Log P: 1.2729859
• 摩尔折射率: 91.7333 cm^3
• 极化性: 35.665325 Å^3
• 极化表面积: 35.16 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: 1.29
• LOG S: -1.54
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6