5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 486676
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C15H20N2O2/c1-9-2-3-11(6-14(9)18)15(19)17-7-12(10-4-5-10)13(16)8-17/h2-3,6,10,12-13,18H,4-5,7-8,16H2,1H3/t12-,13+/m1/s1
• InChIKey: TZGNJAREXWZGNM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methylphenol
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.989719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5903158
• LogD (pH = 7.4): -0.5345278
• Log P: 0.68915266
• Molar Refractivity: 74.2321 cm^3
• Polarizability: 28.488747 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.63
• LOG S: -1.06
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2