methyl (2S,4S)-1-methyl-4-{1-[(4-methylphenyl)amino]cyclopentaneamido}pyrrolidine-2-carboxylate

• ChemBase ID: 685033
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2(Nc3ccc(cc3)C)CCCC2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-14-6-8-15(9-7-14)22-20(10-4-5-11-20)19(25)21-16-12-17(18(24)26-3)23(2)13-16/h6-9,16-17,22H,4-5,10-13H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: XJMUZHLKHCQWDS-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-{1-[(4-methylphenyl)amino]cyclopentaneamido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-{1-[(4-methylphenyl)amino]cyclopentaneamido}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-[({1-[(4-methylphenyl)amino]cyclopentyl}carbonyl)amino]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7738836
• LogD (pH = 7.4): 2.2293038
• Log P: 2.2396913
• Molar Refractivity: 101.7342 cm^3
• Polarizability: 39.219425 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6