(3aR,6aR)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 532296
• Molecular Formular: C14H21ClN4OS
• Molecular Mass: 328.86074
• Monoisotopic Mass: 328.11245999
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H21ClN4OS/c1-9-12(15)21-11(18-9)3-4-17-13(20)14-7-16-5-10(14)6-19(2)8-14/h10,16H,3-8H2,1-2H3,(H,17,20)/t10-,14-/m1/s1
• InChIKey: CQLQVLFUBRWNDV-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5548816
• LogD (pH = 7.4): -3.5246637
• Log P: 0.07557801
• Molar Refractivity: 83.4855 cm^3
• Polarizability: 33.07265 Å^3
• Polar Surface Area: 57.26 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: 1.29
• LOG S: -2.7
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4