1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 519572
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: COc1cc(CC(=O)N2CCCN3[C@H](C2)CCC3)cc(c1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-23-16-10-14(11-17(24-2)19(16)25-3)12-18(22)21-9-5-8-20-7-4-6-15(20)13-21/h10-11,15H,4-9,12-13H2,1-3H3/t15-/m0/s1
• InChIKey: SMYNRQNLRYMMDZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: (9aS)-2-[(3,4,5-trimethoxyphenyl)acetyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.292245
• LogD (pH = 7.4): -1.259287
• Log P: 1.1510336
• Molar Refractivity: 96.4975 cm^3
• Polarizability: 37.583874 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.26
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5