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

• ChemBase编号: 612555
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1(C(=O)Cn2cncc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cn1cncc1
• InChI: InChI=1S/C16H21N5OS/c22-16(9-19-4-3-17-11-19)21-6-13-1-2-15(21)8-20(5-13)7-14-10-23-12-18-14/h3-4,10-13,15H,1-2,5-9H2/t13-,15+/m0/s1
• InChIKey: UZCRHHRESBUITL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-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-(imidazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-imidazol-1-ylacetyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.757962
• LogD (pH = 7.4): -0.076711774
• Log P: 0.0787882
• 摩尔折射率: 88.78 cm^3
• 极化性: 34.231194 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4