1-{3-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 825287
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C16H25N3O2/c1-3-5-13-10-18(11-14(13)17)15(20)8-9-19-12(2)6-4-7-16(19)21/h4,6-7,13-14H,3,5,8-11,17H2,1-2H3/t13-,14-/m0/s1
• InChIKey: JJNHFQYNTONMQC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.662279
• LogD (pH = 7.4): -1.6645522
• Log P: 0.3176952
• Molar Refractivity: 85.2955 cm^3
• Polarizability: 32.202335 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.17
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 5