2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 792694
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H28N2O3S/c1-14(23)19-8-16(13-26-19)9-20(24)22-11-15-2-3-18(22)12-21(10-15)17-4-6-25-7-5-17/h8,13,15,17-18H,2-7,9-12H2,1H3/t15-,18+/m0/s1
• InChIKey: MUJQJWHPFXCCBF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(oxan-4-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-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-(4-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9868267
• LogD (pH = 7.4): -0.31139868
• Log P: 1.1003244
• 摩尔折射率: 102.6209 cm^3
• 极化性: 39.773342 Å^3
• 极化表面积: 49.85 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: 3.02
• LOG S: -4.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4