2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 319414
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)NCc1cccs1
• InChI: InChI=1S/C21H26FN3OS/c22-18-6-3-16(4-7-18)11-24-12-17-5-8-19(14-24)25(13-17)15-21(26)23-10-20-2-1-9-27-20/h1-4,6-7,9,17,19H,5,8,10-15H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: JFBYAXZUCRNPQQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.284514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17010576
• LogD (pH = 7.4): 1.9427773
• Log P: 3.0066216
• 摩尔折射率: 106.9946 cm^3
• 极化性: 41.288177 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.89
• LOG S: -4.49
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6