4-fluoro-N-{3-oxo-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propyl}benzamide

• ChemBase编号: 393974
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c1-2-11-23-12-15-3-8-18(23)14-24(13-15)19(25)9-10-22-20(26)16-4-6-17(21)7-5-16/h4-7,15,18H,2-3,8-14H2,1H3,(H,22,26)/t15-,18-/m1/s1
• InChIKey: DELOSAXVYYZLJX-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-oxo-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-oxo-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propyl}benzamide
• 别名: 4-fluoro-N-{3-oxo-3-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]propyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.760626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4035316
• LogD (pH = 7.4): 0.14314121
• Log P: 1.8422058
• 摩尔折射率: 99.7932 cm^3
• 极化性: 38.0523 Å^3
• 极化表面积: 52.65 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: 3.16
• LOG S: -4.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6