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

• ChemBase编号: 572702
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H26N2O2S/c1-16(25)21-9-19(15-27-21)10-22(26)24-13-18-7-8-20(24)14-23(12-18)11-17-5-3-2-4-6-17/h2-6,9,15,18,20H,7-8,10-14H2,1H3/t18-,20+/m0/s1
• InChIKey: UIWQEKNZVYZMIG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-benzyl-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-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-(4-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34834948
• LogD (pH = 7.4): 2.1172805
• Log P: 2.8636115
• 摩尔折射率: 108.758 cm^3
• 极化性: 42.01168 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5