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

• ChemBase编号: 586009
• 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)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H28N2O2S/c1-14(23)19-7-17(13-25-19)8-20(24)22-11-16-5-6-18(12-22)21(10-16)9-15-3-2-4-15/h7,13,15-16,18H,2-6,8-12H2,1H3/t16-,18-/m1/s1
• InChIKey: IESCPTLQRDMREH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(1R,5R)-6-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 1-(4-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-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): -0.67469805
• LogD (pH = 7.4): 1.0247239
• Log P: 2.3642843
• 摩尔折射率: 100.6884 cm^3
• 极化性: 39.063717 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: 2.63
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5