4,4,4-trifluoro-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

• ChemBase编号: 707332
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c1-27-15-4-2-13(3-5-15)16-12-25(17(26)6-9-20(21,22)23)18-14-7-10-24(11-8-14)19(16)18/h2-5,14,16,18-19H,6-12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: BXIOARJILQKXHE-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)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): -0.17585704
• LogD (pH = 7.4): 1.5964792
• Log P: 2.531637
• 摩尔折射率: 95.782 cm^3
• 极化性: 36.5606 Å^3
• 极化表面积: 32.78 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: 3.34
• LOG S: -4.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5