1-{5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 699114
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H20N4O3S/c1-12(24)16-4-5-17(27-16)19(26)23-10-13-2-3-14(23)11-22(9-13)18(25)15-8-20-6-7-21-15/h4-8,13-14H,2-3,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: BPOWQRFEDOTUEV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.685542
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32298627
• LogD (pH = 7.4): 0.3229865
• Log P: 0.32298654
• 摩尔折射率: 100.134 cm^3
• 极化性: 37.75526 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -3.0
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3