methyl (2S)-4-methyl-2-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}pentanoate

• ChemBase ID: 346327
• Molecular Formular: C15H26N6O3
• Molecular Mass: 338.40534
• Monoisotopic Mass: 338.20663872
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1nnnc1CN1CCCC1)CC(C)C
• InChI: InChI=1S/C15H26N6O3/c1-11(2)8-12(15(23)24-3)16-14(22)10-21-13(17-18-19-21)9-20-6-4-5-7-20/h11-12H,4-10H2,1-3H3,(H,16,22)/t12-/m0/s1
• InChIKey: QJCBYAHGDOCJAO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-methyl-2-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}pentanoate
• IUPAC Traditional name: methyl (2S)-4-methyl-2-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamido}pentanoate
• Synonyms: methyl N-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-L-leucinate

CALCULATED PROPERTIES

JChem

• Polarizability: 34.03171 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.067111
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78153974
• LogD (pH = 7.4): 0.07842333
• Log P: 0.11454091
• Molar Refractivity: 100.77 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 1
• Log P: 1.26
• LOG S: -1.16