[(3aS,6aS)-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 495639
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H22N4O2/c1-20-7-3-5-15(20)13-8-14(19-18-13)16(23)21-9-12-4-2-6-17(12,10-21)11-22/h3,5,7-8,12,22H,2,4,6,9-11H2,1H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: UKSWTMMJFGDSCO-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.34739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96580505
• LogD (pH = 7.4): 0.96112084
• Log P: 0.9658759
• Molar Refractivity: 88.2477 cm^3
• Polarizability: 34.281807 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.42
• LOG S: -2.44
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 3