(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 639217
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C18H25N5O/c1-13-16(20-12-19-13)11-22-8-14-5-6-15(10-22)23(9-14)18(24)17-4-3-7-21(17)2/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: VMDBMPSXZKRYJL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(1-methylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7361218
• LogD (pH = 7.4): 0.06103791
• Log P: 0.5693797
• Molar Refractivity: 94.3707 cm^3
• Polarizability: 35.609764 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.67
• LOG S: -2.33
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3