N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

• ChemBase ID: 606528
• Molecular Formular: C14H23N5OS2
• Molecular Mass: 341.49532
• Monoisotopic Mass: 341.13440238
• SMILES: s1c(nnc1C)SCCC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C14H23N5OS2/c1-10-16-17-14(22-10)21-6-3-13(20)15-11-7-12-9-18(2)4-5-19(12)8-11/h11-12H,3-9H2,1-2H3,(H,15,20)/t11-,12-/m0/s1
• InChIKey: ZGHRRRWZLLUTOW-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.961226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9884567
• LogD (pH = 7.4): -1.3033876
• Log P: 0.08550834
• Molar Refractivity: 91.9202 cm^3
• Polarizability: 35.180733 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.05
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5