3-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 522676
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c12c(OCCCN(C1)CC1(CCNC1)O)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)CC1(O)CNCC1
• InChI: InChI=1S/C16H24N2O3/c1-20-14-5-2-4-13-10-18(8-3-9-21-15(13)14)12-16(19)6-7-17-11-16/h2,4-5,17,19H,3,6-12H2,1H3
• InChIKey: VFAZAEVTTKZLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]pyrrolidin-3-ol
• Synonyms: 3-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5566573
• LogD (pH = 7.4): -2.8197565
• Log P: 0.3052
• Molar Refractivity: 81.8964 cm^3
• Polarizability: 32.308372 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -1.3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 3