(2S,4R)-4-amino-1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 461008
• Molecular Formular: C12H22N8O2
• Molecular Mass: 310.35548
• Monoisotopic Mass: 310.18657198
• SMILES: n1(c(nnn1)N)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1nnnc1N)N)CC
• InChI: InChI=1S/C12H22N8O2/c1-3-18(4-2)11(22)9-5-8(13)6-19(9)10(21)7-20-12(14)15-16-17-20/h8-9H,3-7,13H2,1-2H3,(H2,14,15,17)/t8-,9+/m1/s1
• InChIKey: HTSTYWQPKBINRR-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(5-amino-1H-tetrazol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.285881
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.4180946
• LogD (pH = 7.4): -4.216278
• Log P: -2.4783883
• Molar Refractivity: 92.8676 cm^3
• Polarizability: 30.130733 Å^3
• Polar Surface Area: 136.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.3
• LOG S: -0.81
• Polar Surface Area: 136.26 Å^2
• Rotatable Bonds: 5