(3S,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 384421
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: [C@@H]1([C@@H](CN(C1)CCCn1nnnc1C)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)CCCn1nnnc1C
• InChI: InChI=1S/C15H20N6O2/c1-11-17-18-19-21(11)8-4-7-20-9-12(13(10-20)15(22)23)14-5-2-3-6-16-14/h2-3,5-6,12-13H,4,7-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
• InChIKey: PISRZXQHGTUGIB-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0726871
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.9041822
• LogD (pH = 7.4): -2.9086978
• Log P: -2.9033613
• Molar Refractivity: 96.4215 cm^3
• Polarizability: 31.868467 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.49
• LOG S: -3.17
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6