(1S,5R)-6-[(2,4-difluorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 461654
• 分子式: C20H23F2N3
• 平均质量: 343.4135264
• 单一同位素质量: 343.18600419
• SMILES: N1(Cc2c(cc(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H23F2N3/c21-18-3-2-17(20(22)9-18)13-25-12-16-1-4-19(25)14-24(11-16)10-15-5-7-23-8-6-15/h2-3,5-9,16,19H,1,4,10-14H2/t16-,19+/m0/s1
• InChIKey: DCBPOEOKRWZUOC-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,4-difluorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,4-difluorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,4-difluorobenzyl)-3-(4-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): 0.1270167
• LogD (pH = 7.4): 2.147764
• Log P: 3.1240528
• 摩尔折射率: 95.3607 cm^3
• 极化性: 36.492146 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: 2.22
• LOG S: -1.29
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4