N-[(3R,4S)-4-cyclopropyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 719809
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O2/c23-19(16-5-8-24-9-6-16)21-18-13-22(12-17(18)15-3-4-15)11-14-2-1-7-20-10-14/h1-2,7,10,15-18H,3-6,8-9,11-13H2,(H,21,23)/t17-,18+/m1/s1
• InChIKey: LINGTNKXPSHDDG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7644228
• LogD (pH = 7.4): 0.009474019
• Log P: 0.835226
• Molar Refractivity: 92.9185 cm^3
• Polarizability: 36.448677 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -1.76
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5