N-[(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 441873
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC)Cc1cnc(nc1)COC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cnc(nc1)COC
• InChI: InChI=1S/C19H30N4O2/c1-3-5-16-11-23(10-14-8-20-18(13-25-2)21-9-14)12-17(16)22-19(24)15-6-4-7-15/h8-9,15-17H,3-7,10-13H2,1-2H3,(H,22,24)/t16-,17-/m0/s1
• InChIKey: VWPZWQITJGBYJV-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-((3R*,4S*)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-4-propyl-3-pyrrolidinyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2054205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23698896
• LogD (pH = 7.4): 1.4018936
• Log P: 1.753169
• Molar Refractivity: 97.9216 cm^3
• Polarizability: 38.127674 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.32
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8