(1S,5R)-6-[(2-fluoro-5-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 756607
• 分子式: C22H26F2N2
• 平均质量: 356.4520464
• 单一同位素质量: 356.20640528
• SMILES: N1(Cc2c(ccc(c2)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)Cc1cc(C)ccc1F
• InChI: InChI=1S/C22H26F2N2/c1-16-2-9-22(24)19(10-16)14-26-13-18-5-8-21(26)15-25(12-18)11-17-3-6-20(23)7-4-17/h2-4,6-7,9-10,18,21H,5,8,11-15H2,1H3/t18-,21+/m0/s1
• InChIKey: JRFUSMIRKJETKB-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-fluoro-5-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-fluoro-5-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(2-fluoro-5-methylbenzyl)-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): 1.8698169
• LogD (pH = 7.4): 3.9010994
• Log P: 4.855147
• 摩尔折射率: 102.5588 cm^3
• 极化性: 39.148006 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.32
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4