3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 706977
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O/c1-2-20-25-10-14-26(20)13-9-21(29)28-15-19(16-3-5-18(24)6-4-16)23-22(28)17-7-11-27(23)12-8-17/h3-6,10,14,17,19,22-23H,2,7-9,11-13,15H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: NTACRZWVDGHBRE-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2579379
• LogD (pH = 7.4): 1.312735
• Log P: 2.3371384
• 摩尔折射率: 110.6414 cm^3
• 极化性: 42.644245 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5