2-(2-ethyl-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: 728595
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H25N5OS/c1-2-17-19-5-6-22(17)11-18(24)23-8-14-3-4-16(23)10-21(7-14)9-15-12-25-13-20-15/h5-6,12-14,16H,2-4,7-11H2,1H3/t14-,16+/m0/s1
• InChIKey: UTXNXMBEHUCJGE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-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-(2-ethylimidazol-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-[(2-ethyl-1H-imidazol-1-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3929974
• LogD (pH = 7.4): 0.6310069
• Log P: 0.90238875
• 摩尔折射率: 97.8476 cm^3
• 极化性: 37.82621 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5