N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 711598
• Molecular Formular: C16H27N7O2
• Molecular Mass: 349.43128
• Monoisotopic Mass: 349.22262314
• SMILES: n1nn(cn1)CC(=O)N[C@@H]1[C@H](CN(C1)CCN1C(=O)CCC1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1cnnn1)CCN1CCCC1=O
• InChI: InChI=1S/C16H27N7O2/c1-2-4-13-9-21(7-8-22-6-3-5-16(22)25)10-14(13)18-15(24)11-23-12-17-19-20-23/h12-14H,2-11H2,1H3,(H,18,24)/t13-,14-/m0/s1
• InChIKey: TXXLRFVFUCALMJ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-{(3R*,4S*)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-4-propyl-3-pyrrolidinyl}-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020316
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5461218
• LogD (pH = 7.4): -1.7724601
• Log P: -0.9447224
• Molar Refractivity: 105.7278 cm^3
• Polarizability: 35.573036 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.26
• LOG S: -2.84
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 8