(3aS,6aS)-5-(1-benzoxepine-4-carbonyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 720361
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C18H20N2O2/c1-19-8-6-15-11-20(12-16(15)19)18(21)14-7-9-22-17-5-3-2-4-13(17)10-14/h2-5,7,9-10,15-16H,6,8,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: DJTWAHBTXQBOHV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(1-benzoxepine-4-carbonyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-(1-benzoxepine-4-carbonyl)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS,6aS)-5-(1-benzoxepin-4-ylcarbonyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4502127
• LogD (pH = 7.4): 0.27396208
• Log P: 1.5254582
• Molar Refractivity: 87.1278 cm^3
• Polarizability: 33.240112 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -2.38
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 1