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

• ChemBase编号: 860685
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-14(2)6-7-21-10-16-4-5-18(21)12-22(11-16)20(24)9-17-8-19(15(3)23)25-13-17/h6,8,13,16,18H,4-5,7,9-12H2,1-3H3/t16-,18-/m1/s1
• InChIKey: WMOTVYDMODTRHY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 1-(4-{2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-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): 0.240813
• LogD (pH = 7.4): 1.9674042
• Log P: 2.5003843
• 摩尔折射率: 103.2636 cm^3
• 极化性: 39.546238 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: 3.0
• LOG S: -4.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5