N-[(1R)-2-hydroxy-1-phenylethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 782927
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C18H26N2O2/c21-14-16(15-8-2-1-3-9-15)19-17(22)18(10-4-5-11-18)20-12-6-7-13-20/h1-3,8-9,16,21H,4-7,10-14H2,(H,19,22)/t16-/m0/s1
• InChIKey: ZMFAWTOFFGAFFM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-2-hydroxy-1-phenylethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[(1R)-2-hydroxy-1-phenylethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-[(1R)-2-hydroxy-1-phenylethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.285516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8328527
• LogD (pH = 7.4): 0.8824159
• Log P: 2.167671
• Molar Refractivity: 87.3607 cm^3
• Polarizability: 34.320427 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.62
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5