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

• ChemBase编号: 846503
• 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(c3nc4c(c(c3)C)cccc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H22N4OS/c1-14-8-20(23-19-5-3-2-4-18(14)19)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: LAWDQNGIJAWQPH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylquinolin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylquinolin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-methylquinolin-2-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): 2.515178
• LogD (pH = 7.4): 3.507645
• Log P: 3.5692308
• 摩尔折射率: 106.6061 cm^3
• 极化性: 41.684692 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: 1.0
• LOG S: -2.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3