(1S,5R)-3-(2-methylquinolin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 709407
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(nc(c3)C)cccc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C21H22N4OS/c1-14-8-20(18-4-2-3-5-19(18)23-14)24-9-15-6-7-17(11-24)25(21(15)26)10-16-12-27-13-22-16/h2-5,8,12-13,15,17H,6-7,9-11H2,1H3/t15-,17+/m0/s1
• InChIKey: YZJQYCZKVYQSNA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methylquinolin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methylquinolin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methylquinolin-4-yl)-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): 0.8028712
• LogD (pH = 7.4): 1.4058473
• Log P: 2.592722
• 摩尔折射率: 105.8429 cm^3
• 极化性: 41.68398 Å^3
• 极化表面积: 49.33 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: 2.08
• LOG S: -3.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3