methyl (2S)-1-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 648710
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N1([C@H](C(=O)OC)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1sccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C18H24N2O4S/c1-24-17(23)14-5-2-10-20(14)16(22)7-9-18(8-6-15(21)19-18)12-13-4-3-11-25-13/h3-4,11,14H,2,5-10,12H2,1H3,(H,19,21)/t14-,18?/m0/s1
• InChIKey: DUWPVKXEFDFZDQ-PIVQAISJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanoyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2156398
• LogD (pH = 7.4): 1.21564
• Log P: 1.2156401
• Molar Refractivity: 93.4802 cm^3
• Polarizability: 36.563618 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.28
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6