(3S,4S)-4-(morpholin-4-yl)-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol

• ChemBase ID: 456155
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c12oc3c(c1cccc2CN1C[C@@H]([C@H](C1)O)N1CCOCC1)cccc3
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H24N2O3/c24-19-14-22(13-18(19)23-8-10-25-11-9-23)12-15-4-3-6-17-16-5-1-2-7-20(16)26-21(15)17/h1-7,18-19,24H,8-14H2/t18-,19-/m0/s1
• InChIKey: SVRKSFAWTMXOCB-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(dibenzo[b,d]furan-4-ylmethyl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1822381
• LogD (pH = 7.4): 0.2467115
• Log P: 2.150695
• Molar Refractivity: 100.5268 cm^3
• Polarizability: 41.747635 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -1.61
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3