2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]benzoic acid

• ChemBase ID: 393075
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H22N2O2/c19-16(20)15-7-2-1-5-13(15)11-17-8-4-10-18-9-3-6-14(18)12-17/h1-2,5,7,14H,3-4,6,8-12H2,(H,19,20)/t14-/m0/s1
• InChIKey: BRWXKYQPDGRDTB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]benzoic acid
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]benzoic acid
• Synonyms: 2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5392098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.866221
• LogD (pH = 7.4): -0.7872564
• Log P: -0.78702396
• Molar Refractivity: 79.9836 cm^3
• Polarizability: 30.816032 Å^3
• Polar Surface Area: 43.78 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: 1.97
• LOG S: -2.88
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3