2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase ID: 479006
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(CCO)CO)CN(C2)CC)c1c2c(ccc1OC)cccc2
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)CC)c1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C22H30N2O3/c1-3-24-12-17-18(13-24)22(14-26,10-11-25)23-21(17)20-16-7-5-4-6-15(16)8-9-19(20)27-2/h4-9,17-18,21,23,25-26H,3,10-14H2,1-2H3/t17-,18+,21+,22+/m1/s1
• InChIKey: UMVAPMQLWUVDQS-KSCDAYEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• Synonyms: 2-[(1R*,3S*,3aS*,6aR*)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxy-1-naphthyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731677
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3037376
• LogD (pH = 7.4): -1.9176828
• Log P: 1.0160896
• Molar Refractivity: 107.2575 cm^3
• Polarizability: 43.458694 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.14
• LOG S: -2.72
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6