1-(2-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 428380
• Molecular Formular: C17H29N7O
• Molecular Mass: 347.45846
• Monoisotopic Mass: 347.24335858
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C17H29N7O/c25-17(23-8-2-7-22-6-1-3-15(22)13-23)16-14-24(20-19-16)12-11-21-9-4-18-5-10-21/h14-15,18H,1-13H2/t15-/m0/s1
• InChIKey: LOKMGEIVORVQEK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: (9aS)-2-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.938118
• LogD (pH = 7.4): -4.2408547
• Log P: -0.4405672
• Molar Refractivity: 108.7194 cm^3
• Polarizability: 37.214935 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.35
• LOG S: -1.89
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 4