(3aS,6aS)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase ID: 624464
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)Nc2cc(c3nc(ncc3)C)ccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-21-9-7-18(22-14)15-4-2-6-17(10-15)23-19(26)24-11-16-5-3-8-20(16,12-24)13-25/h2,4,6-7,9-10,16,25H,3,5,8,11-13H2,1H3,(H,23,26)/t16-,20+/m1/s1
• InChIKey: BDJZIRPTSNFKLZ-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC Traditional name: (3aS,6aS)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• Synonyms: (3aS*,6aS*)-3a-(hydroxymethyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3881445
• LogD (pH = 7.4): 2.3897576
• Log P: 2.3897789
• Molar Refractivity: 100.8998 cm^3
• Polarizability: 39.31893 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.4
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3