(1S,5R)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 852559
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(cnc3)CC(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CC(Cn1cncc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H27N5OS/c1-14(2)6-23-12-20-5-18(23)10-22-7-15-3-4-17(9-22)24(19(15)25)8-16-11-26-13-21-16/h5,11-15,17H,3-4,6-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WJIRFVUQKZFBHX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09188904
• LogD (pH = 7.4): 1.2022562
• Log P: 1.4065604
• 摩尔折射率: 102.9174 cm^3
• 极化性: 39.658188 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6