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

• ChemBase ID: 723991
• 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)N(C)C)C(C)C
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-10(2)12-8-18(9-13(12)17(3)4)15(20)11-5-6-14(19)16-7-11/h5-7,10,12-13H,8-9H2,1-4H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: LIDMJACKHDQCGK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.60016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9632301
• LogD (pH = 7.4): -1.4027326
• Log P: 0.13509311
• Molar Refractivity: 79.8118 cm^3
• Polarizability: 30.362402 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: -0.46
• LOG S: -2.14
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3