(2S,4R)-4-amino-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 618061
• Molecular Formular: C15H21Cl2N3O2
• Molecular Mass: 346.25214
• Monoisotopic Mass: 345.10108229
• SMILES: N1(Cc2c(c(ccc2Cl)O)Cl)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)Cc1c(Cl)ccc(c1Cl)O)C(=O)NC(C)C
• InChI: InChI=1S/C15H21Cl2N3O2/c1-8(2)19-15(22)12-5-9(18)6-20(12)7-10-11(16)3-4-13(21)14(10)17/h3-4,8-9,12,21H,5-7,18H2,1-2H3,(H,19,22)/t9-,12+/m1/s1
• InChIKey: XGELWDJXIRAHPS-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2,6-dichloro-3-hydroxybenzyl)-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.370116
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7050639
• LogD (pH = 7.4): 0.7153036
• Log P: 0.8965994
• Molar Refractivity: 88.4238 cm^3
• Polarizability: 34.839336 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -3.02
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4