(1S,5R)-3-(1-benzylpiperidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 330386
• Molecular Formular: C24H37N3
• Molecular Mass: 367.57068
• Monoisotopic Mass: 367.2987482
• SMILES: N1([C@H]2CN(C3CCN(CC3)Cc3ccccc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C24H37N3/c1-2-5-20(6-3-1)15-25-13-11-23(12-14-25)27-18-22-9-10-24(19-27)26(17-22)16-21-7-4-8-21/h1-3,5-6,21-24H,4,7-19H2/t22-,24-/m1/s1
• InChIKey: QMOLEYMEKIBWAE-ISKFKSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-benzylpiperidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(1-benzylpiperidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(1-benzyl-4-piperidinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7450683
• LogD (pH = 7.4): 0.458907
• Log P: 3.5838003
• Molar Refractivity: 114.4663 cm^3
• Polarizability: 45.20705 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.1
• LOG S: -4.37
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5