(1S,5R)-3-{[3-(methylsulfanyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 357075
• 分子式: C18H28N2S
• 平均质量: 304.49332
• 单一同位素质量: 304.19731991
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc(SC)ccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)SC
• InChI: InChI=1S/C18H28N2S/c1-3-9-20-13-16-7-8-17(20)14-19(12-16)11-15-5-4-6-18(10-15)21-2/h4-6,10,16-17H,3,7-9,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CKGJNYXRWFJJQM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(methylsulfanyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[3-(methylsulfanyl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[3-(methylthio)benzyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0662718
• LogD (pH = 7.4): 2.1514606
• Log P: 3.8393958
• 摩尔折射率: 94.5037 cm^3
• 极化性: 37.115387 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.52
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5