3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}pyridin-2-amine

• ChemBase ID: 737904
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nccc3)N)C2)CC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2[C@@H](C1)N(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N4O2/c22-21-17(2-1-6-23-21)13-24-12-16-5-7-25(18(16)14-24)11-15-3-4-19-20(10-15)27-9-8-26-19/h1-4,6,10,16,18H,5,7-9,11-14H2,(H2,22,23)/t16-,18+/m0/s1
• InChIKey: SESUKNLPFQPAIM-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6771328
• LogD (pH = 7.4): 0.1490024
• Log P: 1.6727444
• Molar Refractivity: 106.2982 cm^3
• Polarizability: 40.79293 Å^3
• Polar Surface Area: 63.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -1.67
• Polar Surface Area: 63.85 Å^2
• Rotatable Bonds: 4