2-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 334836
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C15H24N2O4/c18-14(19)9-17-7-12(10-1-2-10)13(8-17)16-15(20)11-3-5-21-6-4-11/h10-13H,1-9H2,(H,16,20)(H,18,19)/t12-,13+/m1/s1
• InChIKey: MBBHEFJRHMQYCV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]acetic acid
• Synonyms: {(3S*,4R*)-3-cyclopropyl-4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-1-pyrrolidinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5462397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9226248
• LogD (pH = 7.4): -2.927485
• Log P: -2.9226687
• Molar Refractivity: 76.5474 cm^3
• Polarizability: 30.173428 Å^3
• Polar Surface Area: 78.87 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: -0.02
• LOG S: -4.72
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5