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

• ChemBase编号: 408963
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C14H21F3N4O/c1-9(2)11-6-21(5-10-4-18-8-19-10)7-12(11)20-13(22)3-14(15,16)17/h4,8-9,11-12H,3,5-7H2,1-2H3,(H,18,19)(H,20,22)/t11-,12+/m1/s1
• InChIKey: BRCJLLOXQCTEGL-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.81315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7282152
• LogD (pH = 7.4): 0.7506889
• Log P: 1.1235833
• 摩尔折射率: 76.1189 cm^3
• 极化性: 28.741213 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.93
• LOG S: -2.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6