(1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 839948
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c28-24(23-9-5-15-26(23)21-12-13-21)27-17-20-10-11-22(27)18-25(16-20)14-4-8-19-6-2-1-3-7-19/h1-3,5-7,9,15,20-22H,4,8,10-14,16-18H2/t20-,22+/m0/s1
• InChIKey: BNMANQOPKHZFTR-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1-cyclopropylpyrrole-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5841458
• LogD (pH = 7.4): 2.1244245
• Log P: 3.8352728
• Molar Refractivity: 113.5141 cm^3
• Polarizability: 43.601658 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -4.12
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 6