3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 431658
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C16H23N3O2/c1-9(2)14-6-5-11(15(20)18-14)16(21)19-7-12(10-3-4-10)13(17)8-19/h5-6,9-10,12-13H,3-4,7-8,17H2,1-2H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: JSUSFNBWKDYPDK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-6-isopropyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.715702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.746139
• LogD (pH = 7.4): -1.7394528
• Log P: 0.06609971
• Molar Refractivity: 82.8301 cm^3
• Polarizability: 31.476702 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.07
• LOG S: -2.68
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3