5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 702853
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H23N3O2/c1-4-5-12-9-18(10-13(12)17(2)3)15(20)11-6-7-14(19)16-8-11/h6-8,12-13H,4-5,9-10H2,1-3H3,(H,16,19)/t12-,13-/m1/s1
• InChIKey: STTLNSGRMMVESX-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.599711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7985067
• LogD (pH = 7.4): -1.2303003
• Log P: 0.29422206
• Molar Refractivity: 79.8642 cm^3
• Polarizability: 30.362402 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.27
• LOG S: -2.3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4