N-[(3S,4R)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 632294
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C16H22Cl2N2O2/c1-9(2)11-6-20(8-14(11)19-10(3)21)7-12-13(17)4-5-15(22)16(12)18/h4-5,9,11,14,22H,6-8H2,1-3H3,(H,19,21)/t11-,14+/m0/s1
• InChIKey: JREQYQNIESRAKG-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,6-dichloro-3-hydroxybenzyl)-4-isopropylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4992986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6702988
• LogD (pH = 7.4): 2.5864575
• Log P: 2.627271
• Molar Refractivity: 89.7174 cm^3
• Polarizability: 35.142757 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.52
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4