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

• ChemBase ID: 634897
• Molecular Formular: C11H17N5O3
• Molecular Mass: 267.28438
• Monoisotopic Mass: 267.13313943
• SMILES: N1(C(=O)Cn2nncn2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1ncnn1
• InChI: InChI=1S/C11H17N5O3/c1-2-3-8-4-15(5-9(8)11(18)19)10(17)6-16-13-7-12-14-16/h7-9H,2-6H2,1H3,(H,18,19)/t8-,9-/m1/s1
• InChIKey: CHVZGHFSVNHUTI-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[2-(1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-(2H-tetrazol-2-ylacetyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.83025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6596683
• LogD (pH = 7.4): -3.2349124
• Log P: 0.013316828
• Molar Refractivity: 78.2258 cm^3
• Polarizability: 24.962725 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -1.89
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5