(1S,5R)-6-(3,4-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 400063
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)[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(c(c1)C)C
• InChI: InChI=1S/C23H27FN2O/c1-16-3-7-20(11-17(16)2)23(27)26-14-19-6-10-22(26)15-25(13-19)12-18-4-8-21(24)9-5-18/h3-5,7-9,11,19,22H,6,10,12-15H2,1-2H3/t19-,22+/m0/s1
• InChIKey: WCNUXQWXLQTIGP-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,4-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,4-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,4-dimethylbenzoyl)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1732106
• LogD (pH = 7.4): 3.9296377
• Log P: 4.582462
• 摩尔折射率: 107.7127 cm^3
• 极化性: 40.729893 Å^3
• 极化表面积: 23.55 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: 3.6
• LOG S: -4.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3