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

• ChemBase编号: 518634
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H22N2O4S2/c1-11(19)15-5-13(10-23-15)6-16(20)18-8-12-3-4-14(18)9-17(7-12)24(2,21)22/h5,10,12,14H,3-4,6-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ATABFJQKBKVFOO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-(4-{2-[(1R*,5R*)-3-(methylsulfonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13892873
• LogD (pH = 7.4): -0.13892862
• Log P: -0.1389286
• 摩尔折射率: 92.0176 cm^3
• 极化性: 36.315933 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3