(7aS)-2-[2-(3,4-dimethoxyphenyl)ethyl]-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione

• ChemBase ID: 190737
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)N2[C@H](C1=O)CCC2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)[C@H]2N(C1=O)CCC2
• InChI: InChI=1S/C16H20N2O4/c1-21-13-6-5-11(10-14(13)22-2)7-9-18-15(19)12-4-3-8-17(12)16(18)20/h5-6,10,12H,3-4,7-9H2,1-2H3/t12-/m0/s1
• InChIKey: MJTIVDMRLKTJCM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aS)-2-[2-(3,4-dimethoxyphenyl)ethyl]-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione
• IUPAC Traditional name: (7aS)-2-[2-(3,4-dimethoxyphenyl)ethyl]-tetrahydropyrrolo[1,2-c]imidazolidine-1,3-dione

Database IDs

• PubChem SID: 164246647
• PubChem CID: 7079318

CALCULATED PROPERTIES

• Acid pKa: 18.214775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3126773
• LogD (pH = 7.4): 1.3126773
• Log P: 1.3126773
• Molar Refractivity: 80.4198 cm^3
• Polarizability: 31.097519 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds