N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 835236
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)c1cc(nc(c1)C)C
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-13-9-17(10-14(2)21-13)23-11-18(15-3-4-15)19(12-23)22-20(24)16-5-7-25-8-6-16/h9-10,15-16,18-19H,3-8,11-12H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: SPAWYTMTHXMRCK-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2,6-dimethyl-4-pyridinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6468303
• LogD (pH = 7.4): -0.34901422
• Log P: 1.2646135
• Molar Refractivity: 97.9874 cm^3
• Polarizability: 37.75177 Å^3
• Polar Surface Area: 54.46 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: 2.38
• LOG S: -3.74
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4