[(1R,3S,3aS,6aR)-1,5-dimethyl-3-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 851908
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(OC(C)C)cc1)CC=C)(CO)C)CN(C2)C
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)[C@H]1N[C@@]([C@@H]2[C@H]1CN(C2)C)(C)CO
• InChI: InChI=1S/C21H32N2O2/c1-6-7-15-10-16(8-9-19(15)25-14(2)3)20-17-11-23(5)12-18(17)21(4,13-24)22-20/h6,8-10,14,17-18,20,22,24H,1,7,11-13H2,2-5H3/t17-,18+,20-,21+/m1/s1
• InChIKey: REMDZLUDUCYKTI-JYRKZWEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-3-[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]-1,5-dimethyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-3-(3-allyl-4-isopropoxyphenyl)-1,5-dimethyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7909253
• LogD (pH = 7.4): -0.661396
• Log P: 2.528709
• Molar Refractivity: 103.1043 cm^3
• Polarizability: 40.612614 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: 3.16
• LOG S: -3.4
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6