(1S,5R)-3-benzoyl-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 343998
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2S/c1-3-18-22-14(2)19(27-18)21(26)24-12-15-9-10-17(24)13-23(11-15)20(25)16-7-5-4-6-8-16/h4-8,15,17H,3,9-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: DCCTVPPBZMAXON-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 2.515646
• LogD (pH = 7.4): 2.515715
• Log P: 2.5157156
• 摩尔折射率: 106.3946 cm^3
• 极化性: 40.193737 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.95
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3