1'-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 432469
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1(c2cc(ncn2)COC)CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C18H19N3O3/c1-23-10-13-8-17(20-12-19-13)21-7-6-18(11-21)9-15(22)14-4-2-3-5-16(14)24-18/h2-5,8,12H,6-7,9-11H2,1H3
• InChIKey: HKWCXRYYBUOBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-[6-(methoxymethyl)pyrimidin-4-yl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[6-(methoxymethyl)pyrimidin-4-yl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548452
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7095507
• LogD (pH = 7.4): 1.7213422
• Log P: 1.7214949
• Molar Refractivity: 90.0608 cm^3
• Polarizability: 33.97632 Å^3
• Polar Surface Area: 64.55 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: 1.55
• LOG S: -2.83
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3