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

• ChemBase ID: 436019
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1([C@H]([C@@H](C(=O)N2CCN(CC2)CC)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC
• InChI: InChI=1S/C22H33N3O3/c1-6-24-11-13-25(14-12-24)20(26)18-15-22(3,21(27)28-5)23(4)19(18)17-10-8-7-9-16(17)2/h7-10,18-19H,6,11-15H2,1-5H3/t18-,19-,22-/m0/s1
• InChIKey: STVAFTDJEDCRJY-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-[(4-ethyl-1-piperazinyl)carbonyl]-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4194824
• LogD (pH = 7.4): 1.7498499
• Log P: 2.3852172
• Molar Refractivity: 110.6656 cm^3
• Polarizability: 43.28171 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -1.17
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3