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

• ChemBase编号: 688478
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H23N5OS/c1-14-18(24-7-3-2-4-19(24)22-14)11-23-8-15-5-6-17(10-23)25(20(15)26)9-16-12-27-13-21-16/h2-4,7,12-13,15,17H,5-6,8-11H2,1H3/t15-,17+/m0/s1
• InChIKey: UPTGSHYLGFJQOU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methylimidazo[1,2-a]pyridin-3-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): -1.495176
• LogD (pH = 7.4): 0.6375478
• Log P: 0.974725
• 摩尔折射率: 105.7916 cm^3
• 极化性: 40.277485 Å^3
• 极化表面积: 53.74 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: 1.09
• LOG S: -2.91
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4