1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 716914
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: N1(C(=O)Cn2nnnc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cn1cnnn1
• InChI: InChI=1S/C12H17N5O/c18-12(6-17-7-13-14-15-17)16-4-10-8-1-2-9(3-8)11(10)5-16/h7-11H,1-6H2/t8-,9+,10-,11+
• InChIKey: CVNUZJPWKHWPTM-DTIDVZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (1R*,2R*,6S*,7S*)-4-(1H-tetrazol-1-ylacetyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3019974
• LogD (pH = 7.4): -0.3019973
• Log P: -0.3019973
• Molar Refractivity: 77.8128 cm^3
• Polarizability: 24.731703 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -1.77
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2