1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase ID: 689090
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C19H28N2O4/c1-20(2)10-15-11-21(12-16(15)13-22)19(24)9-8-18(23)14-4-6-17(25-3)7-5-14/h4-7,15-16,22H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: ODUNIHSKKBVAQH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC Traditional name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• Synonyms: 4-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9589205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.998449
• LogD (pH = 7.4): -1.2506367
• Log P: -0.107259795
• Molar Refractivity: 97.3037 cm^3
• Polarizability: 37.6303 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.12
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8