(1S,5R)-6-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 821663
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3cc(F)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26FN3O2/c21-17-6-2-5-15(9-17)10-22-20(26)23-12-16-7-8-18(13-23)24(19(16)25)11-14-3-1-4-14/h2,5-6,9,14,16,18H,1,3-4,7-8,10-13H2,(H,22,26)/t16-,18+/m0/s1
• InChIKey: DHAOKNFRQOKTNT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-N-(3-fluorobenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Log P: 2.157185
• 摩尔折射率: 96.7494 cm^3
• 极化性: 37.16318 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.524272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1571844
• LogD (pH = 7.4): 2.157185

Provided by Chembridge

• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1