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

• ChemBase编号: 671183
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)c2sc(cc2)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H20N4O2S/c1-12-2-5-16(25-12)18(24)22-10-13-3-4-14(22)11-21(9-13)17(23)15-8-19-6-7-20-15/h2,5-8,13-14H,3-4,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: QMAVQNSBVXEVAX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methylthiophene-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylthiophene-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-thienyl)carbonyl]-3-(2-pyrazinylcarbonyl)-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): 1.2787601
• LogD (pH = 7.4): 1.2787604
• Log P: 1.2787604
• 摩尔折射率: 95.0034 cm^3
• 极化性: 35.728752 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2