(3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]phenoxy}propyl)dimethylamine

• ChemBase ID: 774979
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1(Cc2c(OCCCN(C)C)cccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CN(CCCOc1ccccc1CN1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C20H30N2O/c1-21(2)12-7-13-23-20-11-6-5-10-19(20)16-22-14-17-8-3-4-9-18(17)15-22/h3-6,10-11,17-18H,7-9,12-16H2,1-2H3/t17-,18+
• InChIKey: MEEXSOYFPLMKMF-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]phenoxy}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]phenoxy}propyl)dimethylamine
• Synonyms: (3-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]phenoxy}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6805873
• LogD (pH = 7.4): -1.0090799
• Log P: 3.0348084
• Molar Refractivity: 98.949 cm^3
• Polarizability: 38.18295 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -3.3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7