N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide

• ChemBase ID: 665089
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOCC)C1)C1CC1)Cc1nc(nc(c1)O)C
• Canonical SMILES: CCOCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-25-7-6-17(23)21-16-11-22(10-15(16)13-4-5-13)9-14-8-18(24)20-12(2)19-14/h8,13,15-16H,3-7,9-11H2,1-2H3,(H,21,23)(H,19,20,24)/t15-,16+/m1/s1
• InChIKey: MXQWUDDPQMIEFR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-pyrrolidinyl}-3-ethoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.959716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.055597756
• LogD (pH = 7.4): 1.0168866
• Log P: 1.0815893
• Molar Refractivity: 95.287 cm^3
• Polarizability: 36.84314 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.02
• LOG S: -2.18
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 8