(1S,5R)-6-benzyl-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 661652
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: N1(C(=O)[C@@H]2CN(c3c(F)cncc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1ccncc1F
• InChI: InChI=1S/C19H20FN3O/c20-17-10-21-9-8-18(17)22-12-15-6-7-16(13-22)23(19(15)24)11-14-4-2-1-3-5-14/h1-5,8-10,15-16H,6-7,11-13H2/t15-,16+/m0/s1
• InChIKey: IFSQEHKHOGJTJR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(3-fluoro-4-pyridinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8176624
• LogD (pH = 7.4): 2.4550402
• Log P: 2.488462
• 摩尔折射率: 90.7034 cm^3
• 极化性: 34.30143 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3