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

• ChemBase ID: 790224
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[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)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H30N6O2/c1-23(2)9-10-24(3)11-16-12-25(13-17(16)15-27)20(28)19-14-26(22-21-19)18-7-5-4-6-8-18/h4-8,14,16-17,27H,9-13,15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VDKFCTHQAJPTBV-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.24242
• LogD (pH = 7.4): -1.6266097
• Log P: 0.43492162
• Molar Refractivity: 111.1664 cm^3
• Polarizability: 42.57107 Å^3
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.79
• LOG S: -2.65
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 8