N-[(3S,4R)-1-(6-cyanopyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 416494
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H20N4O/c1-10(2)13-8-19(9-14(13)17-11(3)20)15-6-4-5-12(7-16)18-15/h4-6,10,13-14H,8-9H2,1-3H3,(H,17,20)/t13-,14+/m0/s1
• InChIKey: FLJUTDQHPOKAND-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(6-cyanopyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(6-cyanopyridin-2-yl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(6-cyano-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8807023
• LogD (pH = 7.4): 1.8809935
• Log P: 1.8809973
• Molar Refractivity: 77.519 cm^3
• Polarizability: 29.46294 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -2.89
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 3