(1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 730087
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1cnccc1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)CCC3)CN2Cc1cccnc1
• InChI: InChI=1S/C20H21N3O/c24-20-19-10-18(13-22(19)12-14-3-2-8-21-11-14)23(20)17-7-6-15-4-1-5-16(15)9-17/h2-3,6-9,11,18-19H,1,4-5,10,12-13H2/t18-,19-/m0/s1
• InChIKey: SWDOSUMMVOZFQE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2,3-dihydro-1H-inden-5-yl)-5-(3-pyridinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.39605
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7182733
• LogD (pH = 7.4): 2.4449499
• Log P: 2.4696403
• Molar Refractivity: 93.1457 cm^3
• Polarizability: 35.97754 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -2.32
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3