(3S,4S)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 567450
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccc(N(C)C)cc1)c1ncccc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C21H25N3O3/c1-23(2)16-9-6-15(7-10-16)8-11-20(25)24-13-17(18(14-24)21(26)27)19-5-3-4-12-22-19/h3-7,9-10,12,17-18H,8,11,13-14H2,1-2H3,(H,26,27)/t17-,18-/m1/s1
• InChIKey: BOELFLXCQOAUDI-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.879516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56571275
• LogD (pH = 7.4): -0.99770445
• Log P: 0.7991519
• Molar Refractivity: 103.5725 cm^3
• Polarizability: 39.57084 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -2.34
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6