(5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 623296
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)C(C)C)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H30N4O2/c1-16(2)27-14-18(12-24-27)21-11-19-15-25(13-17-6-4-7-20(10-17)29-3)22(28)23(19)8-5-9-26(21)23/h4,6-7,10,12,14,16,19,21H,5,8-9,11,13,15H2,1-3H3/t19-,21-,23-/m0/s1
• InChIKey: JIVFWEZTDDSLGB-RRPUWOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(3-methoxyphenyl)methyl]-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(1-isopropylpyrazol-4-yl)-2-[(3-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1-isopropyl-1H-pyrazol-4-yl)-2-(3-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.019343263
• LogD (pH = 7.4): 1.7449306
• Log P: 2.4487846
• Molar Refractivity: 123.9499 cm^3
• Polarizability: 43.648952 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.54
• LOG S: -3.19
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3