2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 692611
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1(C(=O)Cc2sc(nc2C)C)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N5OS/c1-12-16(25-13(2)21-12)7-18(24)23-10-14-3-4-15(23)11-22(9-14)17-8-19-5-6-20-17/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RQLFJKDTTTZWKH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76251996
• LogD (pH = 7.4): 0.7644842
• Log P: 0.7645093
• 摩尔折射率: 97.3756 cm^3
• 极化性: 36.919353 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.97
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3