3,3,3-trifluoro-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 769195
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cncn1C
• InChI: InChI=1S/C15H23F3N4O/c1-10(2)12-7-22(6-11-5-19-9-21(11)3)8-13(12)20-14(23)4-15(16,17)18/h5,9-10,12-13H,4,6-8H2,1-3H3,(H,20,23)/t12-,13+/m1/s1
• InChIKey: CBFXOZHGLFNAIZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-[(3R,4S)-4-isopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]propanamide
• 别名: 3,3,3-trifluoro-N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.86826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0422763
• LogD (pH = 7.4): 0.5277763
• Log P: 1.1857886
• 摩尔折射率: 81.4153 cm^3
• 极化性: 30.479725 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6