3-chloro-5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 575093
• Molecular Formular: C15H22ClN3O2
• Molecular Mass: 311.80708
• Monoisotopic Mass: 311.14005464
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C15H22ClN3O2/c1-9(2)11-7-19(8-13(11)18(3)4)15(21)10-5-12(16)14(20)17-6-10/h5-6,9,11,13H,7-8H2,1-4H3,(H,17,20)/t11-,13+/m0/s1
• InChIKey: CJZMUZXBVPQTPE-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2967393
• LogD (pH = 7.4): -0.7349571
• Log P: 0.43652877
• Molar Refractivity: 84.6031 cm^3
• Polarizability: 32.22775 Å^3
• Polar Surface Area: 52.65 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: -0.26
• LOG S: -2.56
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3