[(1R,3S,3aS,6aR)-3-(4-butoxyphenyl)-1,5-dimethyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 593422
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1ccc(cc1)OCCCC)(CO)C)CN(C2)C
• Canonical SMILES: CCCCOc1ccc(cc1)[C@H]1N[C@@]([C@@H]2[C@H]1CN(C2)C)(C)CO
• InChI: InChI=1S/C19H30N2O2/c1-4-5-10-23-15-8-6-14(7-9-15)18-16-11-21(3)12-17(16)19(2,13-22)20-18/h6-9,16-18,20,22H,4-5,10-13H2,1-3H3/t16-,17+,18-,19+/m1/s1
• InChIKey: NHSRHWSPDUEEBL-HCXYKTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-3-(4-butoxyphenyl)-1,5-dimethyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-3-(4-butoxyphenyl)-1,5-dimethyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-3-(4-butoxyphenyl)-1,5-dimethyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3607135
• LogD (pH = 7.4): -1.242475
• Log P: 1.9806541
• Molar Refractivity: 93.5232 cm^3
• Polarizability: 37.1643 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -2.93
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6