(1R,5R)-N,N-dimethyl-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 516381
• Molecular Formular: C14H23N7O2
• Molecular Mass: 321.37812
• Monoisotopic Mass: 321.19132301
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCn1cnnn1
• InChI: InChI=1S/C14H23N7O2/c1-18(2)14(23)19-7-11-3-4-12(9-19)21(8-11)13(22)5-6-20-10-15-16-17-20/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: MOZGEAUQQLPQFN-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[3-(1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5339768
• LogD (pH = 7.4): -1.5339761
• Log P: -1.5339761
• Molar Refractivity: 96.547 cm^3
• Polarizability: 31.546068 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.21
• LOG S: -2.67
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3