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

• ChemBase编号: 721747
• 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)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O/c1-21-9-16(24)23-10-15(12-6-13(19)8-14(20)7-12)18-17(23)11-2-4-22(18)5-3-11/h6-8,11,15,17-18,21H,2-5,9-10H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: MMAJDISQGKQDFV-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylamino)ethanone
• 别名: 2-[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2562196
• LogD (pH = 7.4): -0.40244442
• Log P: 1.1478966
• 摩尔折射率: 87.8747 cm^3
• 极化性: 33.858356 Å^3
• 极化表面积: 35.58 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: 1.88
• LOG S: -3.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3