5-methyl-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase ID: 784335
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-13-2-5-18-17(6-13)19(23-22-18)20(26)25-8-14-3-4-16(25)10-24(7-14)9-15-11-27-12-21-15/h2,5-6,11-12,14,16H,3-4,7-10H2,1H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: QVWLKHBMFZJZOZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC Traditional name: 5-methyl-3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• Synonyms: 5-methyl-3-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.383534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.308616
• LogD (pH = 7.4): 2.3201823
• Log P: 2.3755155
• Molar Refractivity: 106.7844 cm^3
• Polarizability: 41.413807 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.59
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3