(3aS,6aS)-5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 698908
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H26N2O3/c1-19-5-4-13-10-20(12-15(13)19)11-14-8-17-18(9-16(14)21-2)23-7-3-6-22-17/h8-9,13,15H,3-7,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: VLFOSWRUWZFVFU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS,6aS)-5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.094751
• LogD (pH = 7.4): -0.66401213
• Log P: 1.3027006
• Molar Refractivity: 90.1572 cm^3
• Polarizability: 35.317997 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -1.62
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 3