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

• ChemBase ID: 837247
• Molecular Formular: C14H26N6O2
• Molecular Mass: 310.39524
• Monoisotopic Mass: 310.2117241
• SMILES: N1(C(=O)c2[nH]nnc2)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)c1cnn[nH]1
• InChI: InChI=1S/C14H26N6O2/c1-18(2)4-5-19(3)7-11-8-20(9-12(11)10-21)14(22)13-6-15-17-16-13/h6,11-12,21H,4-5,7-10H2,1-3H3,(H,15,16,17)/t11-,12-/m1/s1
• InChIKey: KVTRHMTXIBTLKW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.413037
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.777746
• LogD (pH = 7.4): -3.8279443
• Log P: -3.7929108
• Molar Refractivity: 86.7416 cm^3
• Polarizability: 32.343563 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.36
• LOG S: -0.76
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 7