2-(2,3-difluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 548854
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O/c22-19-5-1-4-17(21(19)23)9-20(27)26-13-16-6-7-18(26)14-25(12-16)11-15-3-2-8-24-10-15/h1-5,8,10,16,18H,6-7,9,11-14H2/t16-,18+/m0/s1
• InChIKey: MJIINAUPPHBRDX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2,3-difluorophenyl)acetyl]-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): 0.11357501
• LogD (pH = 7.4): 1.8594822
• Log P: 2.460814
• 摩尔折射率: 99.7412 cm^3
• 极化性: 38.04485 Å^3
• 极化表面积: 36.44 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: 2.14
• LOG S: -2.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4