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

• ChemBase编号: 659472
• 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)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H23F2N3/c21-17-6-5-16(20(22)9-17)12-25-11-15-4-7-19(25)14-24(10-15)13-18-3-1-2-8-23-18/h1-3,5-6,8-9,15,19H,4,7,10-14H2/t15-,19+/m0/s1
• InChIKey: PKKXSSJALXPEBI-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,4-difluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,4-difluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,4-difluorobenzyl)-3-(2-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): 0.55675
• LogD (pH = 7.4): 2.4995265
• Log P: 3.2055247
• 摩尔折射率: 94.8385 cm^3
• 极化性: 36.49322 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