2-(2,5-dimethylphenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 577347
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C21H27N3OS/c1-15-3-4-16(2)18(7-15)8-21(25)24-10-17-5-6-20(24)12-23(9-17)11-19-13-26-14-22-19/h3-4,7,13-14,17,20H,5-6,8-12H2,1-2H3/t17-,20+/m0/s1
• InChIKey: HRPCXFCITIHTKD-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2,5-dimethylphenyl)acetyl]-3-(1,3-thiazol-4-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): 1.945234
• LogD (pH = 7.4): 3.0828626
• Log P: 3.1601899
• 摩尔折射率: 106.2339 cm^3
• 极化性: 40.912064 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: 2.76
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4