(5S,9aS,9bS)-2-cyclopentyl-5-(2,5-dimethylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 403996
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: C1(=O)[C@@]23N([C@H](c4c(ccc(c4)C)C)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Cc1ccc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1)C
• InChI: InChI=1S/C22H30N2O/c1-15-8-9-16(2)19(12-15)20-13-17-14-23(18-6-3-4-7-18)21(25)22(17)10-5-11-24(20)22/h8-9,12,17-18,20H,3-7,10-11,13-14H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: PRXCDYZMVWLTGA-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-cyclopentyl-5-(2,5-dimethylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-cyclopentyl-5-(2,5-dimethylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(2,5-dimethylphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7481529
• LogD (pH = 7.4): 2.1969523
• Log P: 4.0622845
• Molar Refractivity: 101.2989 cm^3
• Polarizability: 39.467693 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.29
• LOG S: -4.15
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2