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

• ChemBase编号: 645332
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2n(c1)ccc(c2)C)Cc1ncsc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H23N5OS/c1-14-4-5-24-9-16(22-19(24)6-14)8-23-7-15-2-3-18(11-23)25(20(15)26)10-17-12-27-13-21-17/h4-6,9,12-13,15,18H,2-3,7-8,10-11H2,1H3/t15-,18+/m0/s1
• InChIKey: ZLLSTFYEAURRHW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(7-methylimidazo[1,2-a]pyridin-2-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): 0.05665476
• LogD (pH = 7.4): 1.379732
• Log P: 1.518247
• 摩尔折射率: 105.8416 cm^3
• 极化性: 40.276386 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