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

• ChemBase ID: 695731
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1(C(=O)CCn2nnnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H26N6O2/c1-27-18-6-3-15(4-7-18)10-23-11-16-2-5-17(13-23)25(12-16)19(26)8-9-24-14-20-21-22-24/h3-4,6-7,14,16-17H,2,5,8-13H2,1H3/t16-,17+/m0/s1
• InChIKey: RDACICWTEXLTBO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-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): -2.093091
• LogD (pH = 7.4): -0.3273078
• Log P: 0.69212484
• Molar Refractivity: 114.8815 cm^3
• Polarizability: 39.05665 Å^3
• Polar Surface Area: 76.38 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: 1.32
• LOG S: -3.03
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6