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

• ChemBase编号: 707310
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4cnccc4)C[C@@H](C2)CC3)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H23N3O2S/c1-2-18-8-16(13-26-18)20(25)23-11-14-5-6-17(23)12-22(10-14)19(24)15-4-3-7-21-9-15/h3-4,7-9,13-14,17H,2,5-6,10-12H2,1H3/t14-,17+/m0/s1
• InChIKey: KMHLDFORKCWAHS-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethyl-3-thienyl)carbonyl]-3-(3-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): 2.4177732
• LogD (pH = 7.4): 2.4226491
• Log P: 2.4227118
• 摩尔折射率: 102.2722 cm^3
• 极化性: 38.413967 Å^3
• 极化表面积: 53.51 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: 1.19
• LOG S: -2.91
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3