(1S,5R)-3-(3-phenylpropyl)-6-(1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 418086
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1cc[nH]c1
• InChI: InChI=1S/C21H27N3O/c25-21(19-10-11-22-13-19)24-15-18-8-9-20(24)16-23(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,10-11,13,18,20,22H,4,7-9,12,14-16H2/t18-,20+/m0/s1
• InChIKey: JKVCYMOKLSHOAT-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-phenylpropyl)-6-(1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(3-phenylpropyl)-6-(1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(3-phenylpropyl)-6-(1H-pyrrol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.697857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.049868967
• LogD (pH = 7.4): 1.4584422
• Log P: 3.226031
• Molar Refractivity: 101.5287 cm^3
• Polarizability: 38.88497 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -3.52
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5