3-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 466282
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCN
• Canonical SMILES: NCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O/c19-14-3-1-2-12(16(14)20)13-10-23(15(24)4-7-21)17-11-5-8-22(9-6-11)18(13)17/h1-3,11,13,17-18H,4-10,21H2/t13-,17+,18+/m0/s1
• InChIKey: MKEZGCZPQMDYGR-MORSLUCNSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.638683
• LogD (pH = 7.4): -0.9539575
• Log P: 0.952329
• 摩尔折射率: 87.7995 cm^3
• 极化性: 33.85615 Å^3
• 极化表面积: 49.57 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: 1
• Log P: 1.69
• LOG S: -3.09
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3