3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-5-methoxybenzoic acid

• ChemBase ID: 325270
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-3-4-10-8-18(9-14(10)17)15(19)11-5-12(16(20)21)7-13(6-11)22-2/h5-7,10,14H,3-4,8-9,17H2,1-2H3,(H,20,21)/t10-,14-/m0/s1
• InChIKey: AHOQDVGWZYGFRI-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-5-methoxybenzoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-5-methoxybenzoic acid
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-5-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.646024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9766782
• LogD (pH = 7.4): -0.97560847
• Log P: -0.9733478
• Molar Refractivity: 82.784 cm^3
• Polarizability: 31.722855 Å^3
• Polar Surface Area: 92.86 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: 1.94
• LOG S: -3.09
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5