3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 319980
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1cc(C)c(n(c1=O)C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-9(2)13-7-19(8-14(13)17)16(21)12-6-10(3)11(4)18(5)15(12)20/h6,9,13-14H,7-8,17H2,1-5H3/t13-,14+/m1/s1
• InChIKey: FYHDQRWZWMNJSL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-isopropylpyrrolidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]carbonyl}-1,5,6-trimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7032928
• LogD (pH = 7.4): -1.6992772
• Log P: 0.27575395
• Molar Refractivity: 84.8154 cm^3
• Polarizability: 32.202335 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -1.88
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 2