(4aS,8aS)-2-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 339899
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c12c(N3C[C@H]4[C@](CC3)(O)CCCC4)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H25N3O2/c25-21-8-4-3-6-16(21)12-24(10-9-21)20-17-11-15-5-1-2-7-19(15)26-13-18(17)22-14-23-20/h1-2,5,7,14,16,25H,3-4,6,8-13H2/t16-,21-/m0/s1
• InChIKey: AVPUAJJGXGTFAQ-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0940478
• LogD (pH = 7.4): 3.1003034
• Log P: 3.1003838
• Molar Refractivity: 101.7989 cm^3
• Polarizability: 38.5513 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -5.35
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1