1-{4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 415503
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H25FN2O2/c1-16(27)19-5-7-20(8-6-19)23(28)26-14-18-4-11-22(26)15-25(13-18)12-17-2-9-21(24)10-3-17/h2-3,5-10,18,22H,4,11-15H2,1H3/t18-,22+/m0/s1
• InChIKey: HEMQTAVYLWTANC-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethanone
• 别名: 1-(4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.864
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.442573
• LogD (pH = 7.4): 2.9130855
• Log P: 3.1132665
• 摩尔折射率: 108.0331 cm^3
• 极化性: 40.93942 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4