N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 583136
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O2/c1-12-16(13(2)22-21-12)9-23-10-17(14-3-4-14)18(11-23)20-19(24)15-5-7-25-8-6-15/h14-15,17-18H,3-11H2,1-2H3,(H,20,24)(H,21,22)/t17-,18+/m1/s1
• InChIKey: XAHZMXYMOQVCHE-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1282978
• LogD (pH = 7.4): -0.36604658
• Log P: 0.6880139
• Molar Refractivity: 98.504 cm^3
• Polarizability: 37.687866 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.31
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5