(2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 761084
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCN(C)C)c1c(C)cccc1)C
• Canonical SMILES: CN(CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)C
• InChI: InChI=1S/C19H29N3O3/c1-13-8-6-7-9-14(13)16-15(17(23)20-10-11-21(3)4)12-19(2,18(24)25)22(16)5/h6-9,15-16H,10-12H2,1-5H3,(H,20,23)(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: LPPANBBRMZAGFP-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.568755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7845414
• LogD (pH = 7.4): -2.0350873
• Log P: -1.030129
• Molar Refractivity: 98.2202 cm^3
• Polarizability: 38.233147 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -4.97
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6