(3R,4R)-N-cyclopentyl-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 865554
• Molecular Formular: C17H34N4O2
• Molecular Mass: 326.47746
• Monoisotopic Mass: 326.26817635
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H34N4O2/c1-19(2)8-9-20(3)10-14-11-21(12-15(14)13-22)17(23)18-16-6-4-5-7-16/h14-16,22H,4-13H2,1-3H3,(H,18,23)/t14-,15-/m1/s1
• InChIKey: UXSOVIDZYGGMFE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-cyclopentyl-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-cyclopentyl-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-cyclopentyl-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.942547
• LogD (pH = 7.4): -2.326731
• Log P: -0.2652134
• Molar Refractivity: 94.1358 cm^3
• Polarizability: 36.601357 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.0
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 7