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

• ChemBase编号: 726158
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H21N3O2S/c1-13-8-16(12-25-13)19(24)22-10-14-2-3-17(22)11-21(9-14)18(23)15-4-6-20-7-5-15/h4-8,12,14,17H,2-3,9-11H2,1H3/t14-,17+/m0/s1
• InChIKey: JQYTWVIBQJSKHB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methylthiophene-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylthiophene-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(5-methyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9752932
• LogD (pH = 7.4): 1.9781071
• Log P: 1.9781431
• 摩尔折射率: 97.7482 cm^3
• 极化性: 36.57831 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2