1-{4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 739376
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C23H28N2O2S/c1-17(26)22-12-20(16-28-22)23(27)25-14-19-9-10-21(25)15-24(13-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12,16,19,21H,5,8-11,13-15H2,1H3/t19-,21+/m0/s1
• InChIKey: ZNFQJCPJQOHPSO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9636838
• LogD (pH = 7.4): 2.7377348
• Log P: 3.6166759
• 摩尔折射率: 114.0626 cm^3
• 极化性: 43.576817 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6