N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 471243
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCCOC)CCC)c(=O)[nH]cnc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc[nH]c1=O)CCCOC
• InChI: InChI=1S/C16H26N4O3/c1-3-5-12-9-20(6-4-7-23-2)10-14(12)19-16(22)13-8-17-11-18-15(13)21/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,19,22)(H,17,18,21)/t12-,14-/m0/s1
• InChIKey: CPOBIPQRXLTVSM-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(3-methoxypropyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.867343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4794443
• LogD (pH = 7.4): -1.9746281
• Log P: -0.78622746
• Molar Refractivity: 87.7654 cm^3
• Polarizability: 33.892635 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.37
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8