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

• ChemBase编号: 861767
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3c(F)cccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)NCc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c20-17-4-2-1-3-14(17)9-21-19(25)22-11-15-7-8-16(12-22)23(18(15)24)10-13-5-6-13/h1-4,13,15-16H,5-12H2,(H,21,25)/t15-,16+/m0/s1
• InChIKey: SUCXXEWZEDKXEU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7126157
• LogD (pH = 7.4): 1.7126163
• Log P: 1.7126164
• 摩尔折射率: 92.1484 cm^3
• 极化性: 35.329735 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: 1.91
• LOG S: -3.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4