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

• ChemBase ID: 569597
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: N1(C(=O)CCn2nnnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C17H23N7O/c25-17(5-7-23-13-19-20-21-23)24-11-15-3-4-16(24)12-22(10-15)9-14-2-1-6-18-8-14/h1-2,6,8,13,15-16H,3-5,7,9-12H2/t15-,16+/m0/s1
• InChIKey: FZPKBGBBHMNGGS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.9375358
• LogD (pH = 7.4): -1.1648612
• Log P: -0.36787632
• Molar Refractivity: 106.2614 cm^3
• Polarizability: 35.644836 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.08
• LOG S: -1.63
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5