(2R,3R,6R)-3-(4-fluorophenyl)-5-(2-methoxy-5-methylbenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 378680
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: N1(C(=O)c2c(ccc(c2)C)OC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H27FN2O2/c1-15-3-8-21(29-2)19(13-15)24(28)27-14-20(16-4-6-18(25)7-5-16)23-22(27)17-9-11-26(23)12-10-17/h3-8,13,17,20,22-23H,9-12,14H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: BLDKYFPBWNZLMW-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(2-methoxy-5-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(2-methoxy-5-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(2-methoxy-5-methylbenzoyl)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): 1.2935663
• LogD (pH = 7.4): 3.0505736
• Log P: 3.7066686
• 摩尔折射率: 111.6989 cm^3
• 极化性: 42.602562 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: 3.75
• LOG S: -5.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3