N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase ID: 486065
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)CCO)C(C)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-12(2)15-10-23(11-17(15)21-18(25)7-8-24)19-20-13(3)9-16(22-19)14-5-4-6-14/h9,12,14-15,17,24H,4-8,10-11H2,1-3H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: LJFNDFRTRREQCM-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• Synonyms: N-[(3R*,4S*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.261586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8679826
• LogD (pH = 7.4): 1.923652
• Log P: 1.9244112
• Molar Refractivity: 98.2079 cm^3
• Polarizability: 37.525406 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.59
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6