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

• ChemBase编号: 734645
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H27N3OS/c1-2-8-23-14-18(22)21-12-16-5-6-17(21)13-20(11-16)10-15-4-3-7-19-9-15/h3-4,7,9,16-17H,2,5-6,8,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: LWGIHELJBWUTPV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(propylthio)acetyl]-3-(pyridin-3-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): -0.53555053
• LogD (pH = 7.4): 1.1927334
• Log P: 1.7301972
• 摩尔折射率: 96.3885 cm^3
• 极化性: 37.70878 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: 2.12
• LOG S: -2.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6