(1S,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 330158
• 分子式: C20H23F2N3
• 平均质量: 343.4135264
• 单一同位素质量: 343.18600419
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23F2N3/c21-19-6-4-15(8-20(19)22)12-25-13-17-3-5-18(25)14-24(11-17)10-16-2-1-7-23-9-16/h1-2,4,6-9,17-18H,3,5,10-14H2/t17-,18+/m0/s1
• InChIKey: IYVWBZNGZMMTLU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3,4-difluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,4-difluorobenzyl)-3-(3-pyridinylmethyl)-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): 0.120035574
• LogD (pH = 7.4): 2.1492884
• Log P: 3.1240528
• 摩尔折射率: 95.3607 cm^3
• 极化性: 36.490364 Å^3
• 极化表面积: 19.37 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: 2.09
• LOG S: -1.18
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4