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

• ChemBase ID: 464078
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)noc(c1)Cn1cnc2c1cccc2
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c25-12-20-7-3-4-14(20)9-23(11-20)19(26)17-8-15(27-22-17)10-24-13-21-16-5-1-2-6-18(16)24/h1-2,5-6,8,13-14,25H,3-4,7,9-12H2/t14-,20+/m1/s1
• InChIKey: ZRBRNGMNPLEHRB-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[5-(1,3-benzodiazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[5-(1H-benzimidazol-1-ylmethyl)isoxazol-3-yl]carbonyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1072956
• LogD (pH = 7.4): 1.3842287
• Log P: 1.389858
• Molar Refractivity: 99.7529 cm^3
• Polarizability: 38.727436 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.76
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4