N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 511316
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@@H]1[C@H](CN(C1)C1CCOCC1)C1CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)18-9-16(21-25-18)19(23)20-17-11-22(10-15(17)13-3-4-13)14-5-7-24-8-6-14/h9,12-15,17H,3-8,10-11H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: NEZVABBQZICRSD-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-5-isopropyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4999485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7094712
• LogD (pH = 7.4): -0.19274308
• Log P: 1.5602324
• Molar Refractivity: 96.0734 cm^3
• Polarizability: 36.75843 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.07
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5