N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 760179
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1c(nnn1C)c1ccc(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)cc1
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H23N7O/c1-22-7-8-24-10-14(9-15(24)11-22)18-17(25)13-5-3-12(4-6-13)16-19-21-23(2)20-16/h3-6,14-15H,7-11H2,1-2H3,(H,18,25)/t14-,15-/m0/s1
• InChIKey: YDVZPASPYWCZTM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.333542
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9631859
• LogD (pH = 7.4): -0.20097275
• Log P: 1.0506225
• Molar Refractivity: 118.9173 cm^3
• Polarizability: 36.587624 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.14
• LOG S: -2.88
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3