(1S,5R)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 746596
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N5O/c1-25-20-8-3-2-7-19(20)24-21(25)15-26-12-16-9-10-18(14-26)27(22(16)28)13-17-6-4-5-11-23-17/h2-8,11,16,18H,9-10,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: VAJLXIJUOWENFC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.039181292
• LogD (pH = 7.4): 1.5526755
• Log P: 1.8436856
• Molar Refractivity: 107.2131 cm^3
• Polarizability: 42.961742 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: 2.49
• LOG S: -2.76
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4