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

• ChemBase编号: 837857
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=O)c2cscc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccsc1
• InChI: InChI=1S/C18H19N3O2S/c22-17(14-6-8-24-12-14)21-10-13-4-5-15(21)11-20(9-13)18(23)16-3-1-2-7-19-16/h1-3,6-8,12-13,15H,4-5,9-11H2/t13-,15+/m0/s1
• InChIKey: KNQLPGXODKCCCL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridine-2-carbonyl)-6-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridine-2-carbonyl)-6-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-(3-thienylcarbonyl)-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): 1.718117
• LogD (pH = 7.4): 1.7181324
• Log P: 1.7181326
• 摩尔折射率: 92.3199 cm^3
• 极化性: 34.82743 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: 0.48
• LOG S: -2.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2