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

• ChemBase编号: 467194
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C16H23N3OS/c1-21-12-16(20)19-10-14-4-5-15(19)11-18(9-14)8-13-3-2-6-17-7-13/h2-3,6-7,14-15H,4-5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: OHRCCOMIQOAPFK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(methylthio)acetyl]-3-(3-pyridinylmethyl)-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): -1.3128368
• LogD (pH = 7.4): 0.4158676
• Log P: 0.95464486
• 摩尔折射率: 87.0667 cm^3
• 极化性: 34.022736 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4