(1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 415203
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc([nH]c1)CC1CCCC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c[nH]c(n1)CC1CCCC1)C
• InChI: InChI=1S/C22H34N4O/c1-16(2)9-10-26-20-8-7-18(22(26)27)13-25(15-20)14-19-12-23-21(24-19)11-17-5-3-4-6-17/h9,12,17-18,20H,3-8,10-11,13-15H2,1-2H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: SVRJDHXNAAEJTF-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3238311
• LogD (pH = 7.4): 2.7399964
• Log P: 2.97716
• Molar Refractivity: 109.3132 cm^3
• Polarizability: 42.360565 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.42
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6