3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]benzoic acid

• ChemBase ID: 846932
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(C(=O)c2cc(C(=O)O)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H18N2O3/c16-13-8-17(7-12(13)9-4-5-9)14(18)10-2-1-3-11(6-10)15(19)20/h1-3,6,9,12-13H,4-5,7-8,16H2,(H,19,20)/t12-,13+/m1/s1
• InChIKey: BUTPNRJHSXECNT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]benzoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]benzoic acid
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 28.465082 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8822887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4437517
• LogD (pH = 7.4): -1.4392319
• Log P: -1.4369957
• Molar Refractivity: 74.4662 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -1.6