(1S,5R)-6-(5-methylthiophene-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 597782
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)c2sc(cc2)C)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H21N3O2S/c1-13-5-8-17(25-13)19(24)22-11-14-6-7-15(22)12-21(10-14)18(23)16-4-2-3-9-20-16/h2-5,8-9,14-15H,6-7,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: SMWUPUPHQZUULK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methylthiophene-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylthiophene-2-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-thienyl)carbonyl]-3-(2-pyridinylcarbonyl)-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): 2.4964173
• LogD (pH = 7.4): 2.4964325
• Log P: 2.4964328
• 摩尔折射率: 97.1603 cm^3
• 极化性: 36.589127 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: 1.14
• LOG S: -2.77
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2