(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507219
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H22N4OS/c1-2-16-8-14(12-24-16)17(23)22-10-13-4-5-15(22)11-21(9-13)18-19-6-3-7-20-18/h3,6-8,12-13,15H,2,4-5,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: KDPVOZJTYDDYMI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethyl-3-thienyl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.203557
• LogD (pH = 7.4): 3.2056842
• Log P: 3.2057114
• 摩尔折射率: 96.5962 cm^3
• 极化性: 35.823105 Å^3
• 极化表面积: 49.33 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: 2.99
• LOG S: -4.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3