N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 479383
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-17-12(2)9-14(19(25)21(17)3)18(24)20-16-11-22(7-8-23)10-15(16)13-5-6-13/h9,13,15-16,23H,4-8,10-11H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: KMINUJQIUFILRL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7312694
• LogD (pH = 7.4): -1.0044361
• Log P: 0.23640068
• Molar Refractivity: 99.0021 cm^3
• Polarizability: 37.626698 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.67
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6