2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 426304
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: n1c(sc2c1CCCC2)CN1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: N1C[C@H]2[C@@H](C1)N(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H21N3S/c1-2-4-13-11(3-1)16-14(18-13)9-17-6-5-10-7-15-8-12(10)17/h10,12,15H,1-9H2/t10-,12+/m0/s1
• InChIKey: HRBSHSMXMZCVKL-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6811432
• LogD (pH = 7.4): -1.3392975
• Log P: 1.6948005
• Molar Refractivity: 74.1084 cm^3
• Polarizability: 29.059841 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -2.51
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2