(3S,4R)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 672563
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H25N3O4/c20-17(23)12-21-8-6-14(7-9-21)18(24)22-10-15(16(11-22)19(25)26)13-4-2-1-3-5-13/h1-5,14-16H,6-12H2,(H2,20,23)(H,25,26)/t15-,16+/m0/s1
• InChIKey: NXTWLOKBTZVSIJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-4-phenyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1036224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7481065
• LogD (pH = 7.4): -3.0531504
• Log P: -2.7527819
• Molar Refractivity: 96.0859 cm^3
• Polarizability: 37.299896 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.25
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 5