N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

• ChemBase编号: 750291
• 分子式: C15H22F3N5O
• 平均质量: 345.3632896
• 单一同位素质量: 345.17764501
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C(C)C)Cc1cnc(nc1)N
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cnc(nc1)N
• InChI: InChI=1S/C15H22F3N5O/c1-9(2)11-7-23(6-10-4-20-14(19)21-5-10)8-12(11)22-13(24)3-15(16,17)18/h4-5,9,11-12H,3,6-8H2,1-2H3,(H,22,24)(H2,19,20,21)/t11-,12+/m1/s1
• InChIKey: KNFZTWAIEAIKOW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-5-pyrimidinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 10.808881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2095715
• LogD (pH = 7.4): 0.50419354
• Log P: 1.0869312
• 摩尔折射率: 84.997 cm^3
• 极化性: 31.285772 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6