2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 692573
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H34N2O3/c1-23(12-13-25)14-18-15-24(16-19(18)17-26)21(27)22(10-6-3-7-11-22)20-8-4-2-5-9-20/h2,4-5,8-9,18-19,25-26H,3,6-7,10-17H2,1H3/t18-,19-/m1/s1
• InChIKey: XUSGKHVQKUEONF-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-phenylcyclohexyl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6150315
• LogD (pH = 7.4): -0.020358749
• Log P: 1.5845282
• Molar Refractivity: 108.2206 cm^3
• Polarizability: 42.306404 Å^3
• Polar Surface Area: 64.01 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: 1.97
• LOG S: -3.61
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7