N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 508448
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: N1(c2nc(ncc2C)C)C[C@@H]([C@H](C1)NC(=O)CCC(F)(F)F)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCC(F)(F)F)c1nc(C)ncc1C)C
• InChI: InChI=1S/C17H25F3N4O/c1-10(2)13-8-24(16-11(3)7-21-12(4)22-16)9-14(13)23-15(25)5-6-17(18,19)20/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,23,25)/t13-,14+/m1/s1
• InChIKey: BLONLQQCHYJHNL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• 别名: N-[(3R*,4S*)-1-(2,5-dimethyl-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.943016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6188428
• LogD (pH = 7.4): 3.2758057
• Log P: 3.296973
• 摩尔折射率: 90.6674 cm^3
• 极化性: 33.24666 Å^3
• 极化表面积: 58.12 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: 2.97
• LOG S: -4.35
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6