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

• ChemBase ID: 847215
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: C1(=O)[C@@]23N([C@H](c4n[nH]c(c4)C(C)C)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1n[nH]c(c1)C(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H30N4O/c1-15(2)20-13-21(26-25-20)22-12-18-14-27(23(29)24(18)8-5-9-28(22)24)19-10-16-6-3-4-7-17(16)11-19/h3-4,6-7,13,15,18-19,22H,5,8-12,14H2,1-2H3,(H,25,26)/t18-,22-,24-/m0/s1
• InChIKey: WVLRYGKKDVBADU-OEOAZWSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6050498
• LogD (pH = 7.4): 3.1576421
• Log P: 3.4184313
• Molar Refractivity: 114.5363 cm^3
• Polarizability: 44.090275 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -5.24
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2