1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 692558
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCn1nnnc1C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C21H28N6O2/c1-14-22-23-24-27(14)12-9-19(28)26-13-18(15-3-5-17(29-2)6-4-15)21-20(26)16-7-10-25(21)11-8-16/h3-6,16,18,20-21H,7-13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: NRGSEUJQFHBZEM-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: (2R*,3R*,6R*)-3-(4-methoxyphenyl)-5-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0970051
• LogD (pH = 7.4): -0.32466844
• Log P: 0.61048913
• Molar Refractivity: 121.8864 cm^3
• Polarizability: 41.93167 Å^3
• Polar Surface Area: 76.38 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: 1.39
• LOG S: -3.28
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5