(1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 329944
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)c2n(ccc2)C(C)C)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C(C)C)N(C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)21-9-5-6-16(21)17(23)22-11-14-7-8-15(22)12-20(10-14)18(24)19(3)4/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: KHVVYEFEBLZLHM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(1-isopropylpyrrole-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0260886
• LogD (pH = 7.4): 1.0260892
• Log P: 1.0260892
• Molar Refractivity: 94.243 cm^3
• Polarizability: 35.634117 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.5
• LOG S: -2.05
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 2