2-[(1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 435364
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-20(2,3)23-9-8-16(12-23)19(26)24-11-15-6-7-17(24)13-22(10-15)14-18(25)21(4)5/h8-9,12,15,17H,6-7,10-11,13-14H2,1-5H3/t15-,17+/m0/s1
• InChIKey: PRDFFMHNZIIAJO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(1-tert-butylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7367475
• LogD (pH = 7.4): 0.8601244
• Log P: 1.1643566
• Molar Refractivity: 103.9626 cm^3
• Polarizability: 39.694817 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -2.44
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 4