1-{4-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 832025
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-20(2)10-15-11-21(12-16(15)13-23)19(25)14-5-7-17(8-6-14)22-9-3-4-18(22)24/h5-8,15-16,23H,3-4,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: OMGWIVNAMJKYHW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(4-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6391795
• LogD (pH = 7.4): -2.1564405
• Log P: -0.34573647
• Molar Refractivity: 97.6748 cm^3
• Polarizability: 37.151398 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.12
• LOG S: -2.07
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5