(3S,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 854870
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: N1(C[C@H]([C@@H](C1)C1CC1)C(=O)O)C(=O)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C14H21NO4/c16-13(10-3-5-19-6-4-10)15-7-11(9-1-2-9)12(8-15)14(17)18/h9-12H,1-8H2,(H,17,18)/t11-,12+/m0/s1
• InChIKey: LNDRZVUVSURKLG-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.377915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89665097
• LogD (pH = 7.4): -2.6495812
• Log P: 0.25535372
• Molar Refractivity: 68.4559 cm^3
• Polarizability: 26.815136 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -1.45
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3