(1R,2S,9R)-11-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 420100
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N12[C@H]([C@H]3CN(C(=O)Cn4cnc5c4cccc5)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c25-19-7-3-6-17-15-8-14(10-24(17)19)9-22(11-15)20(26)12-23-13-21-16-4-1-2-5-18(16)23/h1-2,4-5,13-15,17H,3,6-12H2/t14?,15?,17-/m0/s1
• InChIKey: IYHBOKXHIPPHMJ-DQPZFDDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-[2-(1,3-benzodiazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1R,5R,11aS)-3-(1H-benzimidazol-1-ylacetyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30181283
• LogD (pH = 7.4): 0.571784
• Log P: 0.57719755
• Molar Refractivity: 97.2136 cm^3
• Polarizability: 38.81195 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.03
• LOG S: -2.65
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2