2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 727607
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N4O2S/c1-13(24)17-7-15(12-26-17)8-18(25)23-10-14-3-4-16(23)11-22(9-14)19-20-5-2-6-21-19/h2,5-7,12,14,16H,3-4,8-11H2,1H3/t14-,16+/m0/s1
• InChIKey: RNYBELSRJSPLOU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-(4-{2-oxo-2-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7833798
• LogD (pH = 7.4): 1.785507
• Log P: 1.7855341
• 摩尔折射率: 101.2542 cm^3
• 极化性: 38.034996 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.54
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4