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

• ChemBase编号: 706710
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)[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)F)C
• InChI: InChI=1S/C22H24F2N2O/c1-15-2-6-18(10-21(15)24)22(27)26-13-17-5-9-20(26)14-25(12-17)11-16-3-7-19(23)8-4-16/h2-4,6-8,10,17,20H,5,9,11-14H2,1H3/t17-,20+/m0/s1
• InChIKey: CNKVVJVAPLCVNV-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(3-fluoro-4-methylbenzoyl)-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): 1.8725799
• LogD (pH = 7.4): 3.6168034
• Log P: 4.2117424
• 摩尔折射率: 102.8879 cm^3
• 极化性: 38.638348 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: 3.39
• LOG S: -4.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3