2-({[(3R,4R)-4-(hydroxymethyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 438081
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C17H29N5O3/c1-20(7-8-23)9-13-10-21(11-14(13)12-24)17(25)16-19-18-15-5-3-2-4-6-22(15)16/h13-14,23-24H,2-12H2,1H3/t13-,14-/m1/s1
• InChIKey: HPRFSWBKDBLCKT-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-3-pyrrolidinyl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8027377
• LogD (pH = 7.4): -3.2079933
• Log P: -1.6031137
• Molar Refractivity: 97.1758 cm^3
• Polarizability: 36.1051 Å^3
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.62
• LOG S: -1.69
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 6