[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 386223
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)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)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H31N5O2/c1-14-21-18-6-5-15(9-19(18)22-14)20(27)25-11-16(17(12-25)13-26)10-24(4)8-7-23(2)3/h5-6,9,16-17,26H,7-8,10-13H2,1-4H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: WXABSHWUZOMZSP-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.20435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2059264
• LogD (pH = 7.4): -2.313235
• Log P: -0.24654844
• Molar Refractivity: 108.1709 cm^3
• Polarizability: 42.443073 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.01
• LOG S: -2.37
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 7