(1S,6R)-9-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 662434
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O/c23-16(22-14-5-6-15(22)9-17-8-7-14)13-3-1-12(2-4-13)10-21-11-18-19-20-21/h1-4,11,14-15,17H,5-10H2/t14-,15+/m1/s1
• InChIKey: BCJXUGJPCBFTSD-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.50253
• LogD (pH = 7.4): -0.905036
• Log P: 0.42454022
• Molar Refractivity: 99.5212 cm^3
• Polarizability: 32.557507 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.79
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3