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

• ChemBase ID: 865624
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23N5O/c25-19(17-2-1-9-23(17)15-5-6-15)24-12-14-3-4-16(24)13-22(11-14)18-10-20-7-8-21-18/h1-2,7-10,14-16H,3-6,11-13H2/t14-,16+/m0/s1
• InChIKey: NTBSTGOQZSVWOK-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4276932
• LogD (pH = 7.4): 1.4278014
• Log P: 1.4278027
• Molar Refractivity: 96.0437 cm^3
• Polarizability: 35.97134 Å^3
• Polar Surface Area: 54.26 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: -0.1
• LOG S: -2.88
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3