ethyl 4-{[(1R,2S)-2-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase ID: 557045
• Molecular Formular: C18H30N6O3
• Molecular Mass: 378.4692
• Monoisotopic Mass: 378.23793885
• SMILES: n1(c(cc(n1)C)N)CC(=O)N[C@@H]1[C@H](NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H30N6O3/c1-3-27-18(26)23-8-6-13(7-9-23)20-14-4-5-15(14)21-17(25)11-24-16(19)10-12(2)22-24/h10,13-15,20H,3-9,11,19H2,1-2H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: ZPRLWWYNZPKEAY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1R,2S)-2-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(1R,2S)-2-[2-(5-amino-3-methylpyrazol-1-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-[((1R*,2S*)-2-{[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]amino}cyclobutyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950675
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1339498
• LogD (pH = 7.4): -3.1157312
• Log P: -0.9217144
• Molar Refractivity: 112.0104 cm^3
• Polarizability: 39.051098 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.83
• LOG S: -2.56
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 7