methyl 4-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 700575
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-9(2)12-7-19(8-13(12)17-10(3)20)6-11-5-16-18-14(11)15(21)22-4/h5,9,12-13H,6-8H2,1-4H3,(H,16,18)(H,17,20)/t12-,13+/m0/s1
• InChIKey: MDECCICVGIDOFZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.38383836
• Log P: 0.58912987
• Molar Refractivity: 83.4676 cm^3
• Polarizability: 32.027294 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.971212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0918276

供应商提供(Chembridge)

• Log P: -0.11
• LOG S: -2.67
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2