1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 555787
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H28N4O2/c1-19(2)9-15-10-21(11-16(15)13-22)17(23)12-20(3)8-14-5-4-6-18-7-14/h4-7,15-16,22H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: AHJXFLKONMTYNW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.681335
• LogD (pH = 7.4): -3.0261073
• Log P: -1.1303911
• Molar Refractivity: 92.0148 cm^3
• Polarizability: 35.67673 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -0.92
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7