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

• ChemBase编号: 637201
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)19-9-10-20(26-19)21(25)23-13-17-7-8-18(14-23)22(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: VDSWZNIVOJZMKO-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686449
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4149469
• LogD (pH = 7.4): 2.8410451
• Log P: 3.0158854
• 摩尔折射率: 104.4907 cm^3
• 极化性: 39.97417 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4