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

• ChemBase ID: 441227
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3n(C4CC4)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)17-9-12-4-5-14(11-17)19(10-12)16(20)15-3-2-8-18(15)13-6-7-13/h2-3,8,12-14H,4-7,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: RQOARNBUCJCOQG-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.099502765
• LogD (pH = 7.4): 0.09950296
• Log P: 0.09950296
• Molar Refractivity: 87.4177 cm^3
• Polarizability: 34.231483 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.48
• LOG S: -2.56
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2