(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 5665
• 分子式: C25H28F3N3O2
• 平均质量: 459.5039296
• 单一同位素质量: 459.21336181
• SMILES: CN1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(ccc1F)F
• Canonical SMILES: OC[C@]1(C=C(CN1C(=O)N([C@H]1CCN(C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1
• InChI: InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
• InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide
• 别名: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

登记号

• PubChem SID: 160969092; 99444508
• PubChem CID: 11655511

理论计算性质

JChem

• Acid pKa: 14.607827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4429665
• LogD (pH = 7.4): 2.7933795
• Log P: 2.9333737
• 摩尔折射率: 121.2096 cm^3
• 极化性: 45.793472 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.4
• LOG S: -3.76
• 溶解度: 8.02e-02 g/l

详细说明

DrugBank - DB08037

Drug information: experimental