(1S,5R)-3-(oxan-4-yl)-6-[(3,4,5-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 672262
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1c(F)cc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H25F3N2O/c20-17-7-14(8-18(21)19(17)22)11-23-9-13-1-2-16(23)12-24(10-13)15-3-5-25-6-4-15/h7-8,13,15-16H,1-6,9-12H2/t13-,16-/m1/s1
• InChIKey: VJQKXQNXNNFYHY-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[(3,4,5-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[(3,4,5-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-6-(3,4,5-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5418569
• LogD (pH = 7.4): 1.399879
• Log P: 2.7211401
• 摩尔折射率: 91.5969 cm^3
• 极化性: 34.872955 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.15
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3