(3aR,6aR)-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 766920
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H25N5OS/c1-20-8-12-6-17-10-16(12,11-20)14(22)18-7-13-9-23-15(19-13)21-4-2-3-5-21/h9,12,17H,2-8,10-11H2,1H3,(H,18,22)/t12-,16-/m1/s1
• InChIKey: GQOULWLROYZHQN-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.4234486
• LogD (pH = 7.4): -3.402192
• Log P: 0.14355123
• Molar Refractivity: 91.8236 cm^3
• Polarizability: 35.27142 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.86
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4