1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 459385
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1[nH]nc(c1)C)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)16-10-23(9-15-8-14(3)21-22-15)11-17(16)20-18(24)19(12-25-4)6-5-7-19/h8,13,16-17H,5-7,9-12H2,1-4H3,(H,20,24)(H,21,22)/t16-,17+/m1/s1
• InChIKey: PFKQJICFMLCAKS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinyl}-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49333093
• LogD (pH = 7.4): 1.1814054
• Log P: 1.5939084
• Molar Refractivity: 99.3104 cm^3
• Polarizability: 38.491062 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.72
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7