(1S,5R)-N-[(3-fluorophenyl)methyl]-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 780206
• 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)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCc1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)8-9-24-18-7-6-16(19(24)25)12-23(13-18)20(26)22-11-15-4-3-5-17(21)10-15/h3-5,8,10,16,18H,6-7,9,11-13H2,1-2H3,(H,22,26)/t16-,18+/m0/s1
• InChIKey: HBMIFAVFCCZLEN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[(3-fluorophenyl)methyl]-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[(3-fluorophenyl)methyl]-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(3-fluorobenzyl)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5813055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.293285
• LogD (pH = 7.4): 2.2932851
• Log P: 2.2932851
• 摩尔折射率: 99.3246 cm^3
• 极化性: 37.636307 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4