[(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 756312
• Molecular Formular: C17H28N2OS
• Molecular Mass: 308.48202
• Monoisotopic Mass: 308.19223453
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1sc(cc1)C)(CC(C)C)CO
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(s1)C
• InChI: InChI=1S/C17H28N2OS/c1-11(2)7-17(10-20)14-9-19(4)8-13(14)16(18-17)15-6-5-12(3)21-15/h5-6,11,13-14,16,18,20H,7-10H2,1-4H3/t13-,14+,16+,17+/m1/s1
• InChIKey: KTRMFQUKPQIBBR-OHFALNGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-1-isobutyl-5-methyl-3-(5-methyl-2-thienyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -2.94
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 88.8062 cm^3
• Polarizability: 35.051 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.765274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5215218
• LogD (pH = 7.4): -0.49096224
• Log P: 2.6272788