(2R,3R,6R)-5-(2-fluoro-6-methoxybenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 541755
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)c2c(F)cccc2OC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-28-19-9-5-8-18(24)20(19)23(27)26-14-17(15-6-3-2-4-7-15)22-21(26)16-10-12-25(22)13-11-16/h2-9,16-17,21-22H,10-14H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: HRTCVLVIYXYUGH-MTNREXPMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-fluoro-6-methoxybenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-fluoro-6-methoxybenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2-fluoro-6-methoxybenzoyl)-3-phenyloctahydro-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): 0.6824916
• LogD (pH = 7.4): 2.4510388
• Log P: 3.1932473
• 摩尔折射率: 106.6577 cm^3
• 极化性: 40.84185 Å^3
• 极化表面积: 32.78 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: 2.92
• LOG S: -4.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3