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

• ChemBase ID: 824664
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)CCC(=O)c2c3c(ccc2)cccc3)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H28N2O3/c1-23(2)12-17-13-24(14-18(17)15-25)22(27)11-10-21(26)20-9-5-7-16-6-3-4-8-19(16)20/h3-9,17-18,25H,10-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: KCNZDKRBPGURHW-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.666547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8513011
• LogD (pH = 7.4): -0.103488706
• Log P: 1.0398883
• Molar Refractivity: 107.2907 cm^3
• Polarizability: 42.625317 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7