(1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 374536
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-17(26-13(2)21-12)19(25)23-10-14-3-4-16(23)11-22(9-14)18(24)15-5-7-20-8-6-15/h5-8,14,16H,3-4,9-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: IJQKFIWWCDLLGY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Log P: 0.5975074
• 摩尔折射率: 99.6108 cm^3
• 极化性: 37.489613 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59456885
• LogD (pH = 7.4): 0.5974703

Provided by Chembridge

• Log P: -0.67
• LOG S: -2.64
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0