1-(2-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-methoxyphenoxy}ethyl)pyrrolidine

• ChemBase ID: 690808
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C[C@@H]2[C@H](C1)CNC2)Cc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C20H31N3O2/c1-24-20-10-16(13-23-14-17-11-21-12-18(17)15-23)4-5-19(20)25-9-8-22-6-2-3-7-22/h4-5,10,17-18,21H,2-3,6-9,11-15H2,1H3/t17-,18+
• InChIKey: ZUFFVOXLNSXIDC-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-methoxyphenoxy}ethyl)pyrrolidine
• IUPAC Traditional name: 1-(2-{4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-methoxyphenoxy}ethyl)pyrrolidine
• Synonyms: (3aR*,6aS*)-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.680764
• LogD (pH = 7.4): -3.3867695
• Log P: 1.2135171
• Molar Refractivity: 101.402 cm^3
• Polarizability: 39.85906 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -1.99
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7