methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase ID: 529126
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1([C@H]([C@@H](C(=O)N2CCCCCC2)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-16-11-7-8-12-17(16)19-18(15-22(2,23(19)3)21(26)27-4)20(25)24-13-9-5-6-10-14-24/h7-8,11-12,18-19H,5-6,9-10,13-15H2,1-4H3/t18-,19-,22-/m0/s1
• InChIKey: PHDIRECTBMTJPS-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-(1-azepanylcarbonyl)-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3726178
• LogD (pH = 7.4): 3.0529418
• Log P: 3.4762244
• Molar Refractivity: 106.6099 cm^3
• Polarizability: 41.75454 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -3.4
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3