2-[(3S,4R)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidin-3-yl]ethan-1-ol

• ChemBase ID: 855528
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-8-11(15)4-10(5-12(8)16)14(20)18-6-9(2-3-19)13(17)7-18/h4-5,9,13,19H,2-3,6-7,17H2,1H3/t9-,13-/m0/s1
• InChIKey: LQEMYDAUJUZNAI-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)pyrrolidin-3-yl]ethanol
• Synonyms: 2-[(3S*,4R*)-4-amino-1-(3,5-dichloro-4-methylbenzoyl)-3-pyrrolidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3010683
• LogD (pH = 7.4): -0.07193445
• Log P: 1.6311806
• Molar Refractivity: 81.0431 cm^3
• Polarizability: 31.195026 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.44
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3