[(3aS,6aS)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 520887
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C20H26N2O2/c1-12-7-13(2)17-16(8-12)14(3)18(21-17)19(24)22-9-15-5-4-6-20(15,10-22)11-23/h7-8,15,21,23H,4-6,9-11H2,1-3H3/t15-,20+/m1/s1
• InChIKey: IBUVAFJDWVNQDA-QRWLVFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014854
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.044081
• LogD (pH = 7.4): 3.044081
• Log P: 3.0440812
• Molar Refractivity: 96.4732 cm^3
• Polarizability: 37.562912 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.56
• LOG S: -2.91
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2