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

• ChemBase ID: 426226
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H17ClN2O2/c15-9-3-4-10(13(18)5-9)14(19)17-6-11(8-1-2-8)12(16)7-17/h3-5,8,11-12,18H,1-2,6-7,16H2/t11-,12+/m1/s1
• InChIKey: DTEMMTSVYGVXRE-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4290013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45183185
• LogD (pH = 7.4): 0.98586315
• Log P: 1.1858829
• Molar Refractivity: 73.9957 cm^3
• Polarizability: 28.626057 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: 1.6
• LOG S: -2.03
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2