N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 646952
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nocc2)C1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(c1nocc1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C16H23N3O3/c20-16(14-5-8-22-18-14)17-15-10-19(9-13(15)11-1-2-11)12-3-6-21-7-4-12/h5,8,11-13,15H,1-4,6-7,9-10H2,(H,17,20)/t13-,15+/m1/s1
• InChIKey: ANBHDHDDMDXVGI-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.418983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.790846
• LogD (pH = 7.4): -1.2666554
• Log P: 0.4731758
• Molar Refractivity: 81.9281 cm^3
• Polarizability: 31.333128 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.62
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4