(1S,5R)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 375586
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: N1(C(=O)c2cc(N3CCCCC3)ccc2Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C20H26ClN3O2/c1-22-16-6-5-14(19(22)25)12-24(13-16)20(26)17-11-15(7-8-18(17)21)23-9-3-2-4-10-23/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: GXLVNPSXQHYJAM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[2-chloro-5-(1-piperidinyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5823271
• LogD (pH = 7.4): 2.5912478
• Log P: 2.5913627
• Molar Refractivity: 103.8499 cm^3
• Polarizability: 39.159603 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.25
• LOG S: -3.86
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2