2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 764047
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H25N5O/c25-19(13-24-20-17-3-1-2-4-18(17)21-24)23-11-15-7-8-16(12-23)22(10-15)9-14-5-6-14/h1-4,14-16H,5-13H2/t15-,16-/m1/s1
• InChIKey: HYSVUMUAGUTYKW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: 2-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4662347
• LogD (pH = 7.4): 0.051443413
• Log P: 1.8027589
• Molar Refractivity: 107.1099 cm^3
• Polarizability: 38.255566 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -4.3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4