5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

• ChemBase ID: 512511
• Molecular Formular: C14H21N5S
• Molecular Mass: 291.41504
• Monoisotopic Mass: 291.1517667
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCN2[C@H](C1)CCC2)C
• InChI: InChI=1S/C14H21N5S/c1-10-12-13(17(2)16-10)15-14(20-12)19-8-4-7-18-6-3-5-11(18)9-19/h11H,3-9H2,1-2H3/t11-/m0/s1
• InChIKey: MNSXOLQBWSRFTQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole
• IUPAC Traditional name: 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazole
• Synonyms: (9aS)-2-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5845143
• LogD (pH = 7.4): -0.49249646
• Log P: 1.8486526
• Molar Refractivity: 92.8543 cm^3
• Polarizability: 31.229712 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -1.85
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 1