2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-methoxyphenol

• ChemBase ID: 835189
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(c(c(OC)ccc1)O)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: COc1cccc(c1O)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H24N2O2/c1-20-15-7-2-5-13(16(15)19)11-17-8-4-10-18-9-3-6-14(18)12-17/h2,5,7,14,19H,3-4,6,8-12H2,1H3/t14-/m0/s1
• InChIKey: WBUKAOPZWUWUKI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-methoxyphenol
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-methoxyphenol
• Synonyms: 2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.007862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.261023
• LogD (pH = 7.4): -0.9040488
• Log P: 0.56006634
• Molar Refractivity: 81.1715 cm^3
• Polarizability: 31.619093 Å^3
• Polar Surface Area: 35.94 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: 1.72
• LOG S: -1.68
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3