(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 787281
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3nnnc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCCn1cnnn1
• InChI: InChI=1S/C18H23N7O2/c26-17(5-3-9-24-13-20-21-22-24)23-10-14-6-7-16(12-23)25(18(14)27)11-15-4-1-2-8-19-15/h1-2,4,8,13-14,16H,3,5-7,9-12H2/t14-,16+/m0/s1
• InChIKey: QUYXRGFTLOOZBF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-pyridinylmethyl)-3-[4-(1H-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.67495227
• LogD (pH = 7.4): -0.6575066
• Log P: -0.6572792
• Molar Refractivity: 110.1674 cm^3
• Polarizability: 37.212646 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.63
• LOG S: -1.36
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6