methyl 5-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)-2-chlorobenzoate

• ChemBase ID: 363292
• Molecular Formular: C17H23ClN4O3
• Molecular Mass: 366.84252
• Monoisotopic Mass: 366.1458683
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C17H23ClN4O3/c1-21-5-6-22-9-12(7-13(22)10-21)20-17(24)19-11-3-4-15(18)14(8-11)16(23)25-2/h3-4,8,12-13H,5-7,9-10H2,1-2H3,(H2,19,20,24)/t12-,13-/m0/s1
• InChIKey: VSMOHUKJMDCNOB-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)-2-chlorobenzoate
• IUPAC Traditional name: methyl 5-({[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)-2-chlorobenzoate
• Synonyms: methyl 2-chloro-5-[({[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4639932
• LogD (pH = 7.4): 0.2344253
• Log P: 1.5823414
• Molar Refractivity: 97.6305 cm^3
• Polarizability: 37.184746 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -3.33
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4