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

• ChemBase编号: 490936
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1(C(=O)c2c(c(c(cc2)C)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(c1ccc(c(c1F)F)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H23F2N3O/c1-14-4-7-18(20(23)19(14)22)21(27)26-12-16-5-6-17(26)13-25(11-16)10-15-3-2-8-24-9-15/h2-4,7-9,16-17H,5-6,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: JKVYIBAPDYCUDL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-difluoro-4-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-difluoro-4-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-difluoro-4-methylbenzoyl)-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): 0.7151743
• LogD (pH = 7.4): 2.4465678
• Log P: 2.9940698
• 摩尔折射率: 100.731 cm^3
• 极化性: 37.7645 Å^3
• 极化表面积: 36.44 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: 1.39
• LOG S: -1.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3