(3S,4S)-1-[3-(4-carbamoylphenoxy)propyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 381459
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)CCCOc1ccc(C(=O)N)cc1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)CCCOc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)15-10-20(11-16(15)18(22)23)8-3-9-24-14-6-4-13(5-7-14)17(19)21/h4-7,12,15-16H,3,8-11H2,1-2H3,(H2,19,21)(H,22,23)/t15-,16+/m0/s1
• InChIKey: DBRYFZRCEXOITR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(4-carbamoylphenoxy)propyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(4-carbamoylphenoxy)propyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{3-[4-(aminocarbonyl)phenoxy]propyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3889236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1076632
• LogD (pH = 7.4): -1.1054868
• Log P: -1.1051934
• Molar Refractivity: 91.7322 cm^3
• Polarizability: 35.421116 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -3.53
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 8