(3R,4s,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethyl-4-phenylpiperidin-4-ol

• ChemBase编号: 128899
• 分子式: C28H36F2N2O2
• 平均质量: 470.5944464
• 单一同位素质量: 470.27448484
• SMILES: C[C@@H]1CN(C[C@@H]([C@]1(c1ccccc1)O)C)C(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1F)F)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1
• InChIKey: WHPJOAUPIZDJNX-AGGGUQDCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4s,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethyl-4-phenylpiperidin-4-ol
• IUPAC传统名: (3R,4s,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3,5-dimethyl-4-phenylpiperidin-4-ol
• 别名: PF-00446687

登记号

• PubChem SID: 162223201
• PubChem CID: 11328898
• Chemspider ID: 24669573
• 维基百科标题: PF-00446687

理论计算性质

• Acid pKa: 13.639824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1560475
• LogD (pH = 7.4): 2.7287335
• Log P: 4.378117
• 摩尔折射率: 131.0949 cm^3
• 极化性: 50.586327 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true