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

• ChemBase编号: 646835
• 分子式: C15H22F3N5O
• 平均质量: 345.3632896
• 单一同位素质量: 345.17764501
• SMILES: N1(c2nc(ccn2)N)C[C@@H]([C@H](C1)NC(=O)CCC(F)(F)F)C(C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)c1nccc(n1)N)CCC(F)(F)F
• InChI: InChI=1S/C15H22F3N5O/c1-9(2)10-7-23(14-20-6-4-12(19)22-14)8-11(10)21-13(24)3-5-15(16,17)18/h4,6,9-11H,3,5,7-8H2,1-2H3,(H,21,24)(H2,19,20,22)/t10-,11+/m1/s1
• InChIKey: RGKWQALRFAIHDX-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8610753
• LogD (pH = 7.4): 1.9363927
• Log P: 2.118339
• 摩尔折射率: 85.6482 cm^3
• 极化性: 30.932602 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6