4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 331012
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(N2C[C@H]3[C@@H](C2)NCCC3)c2c(nc(n1)C)COc1c(C2)cccc1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1C[C@@H]2[C@H](C1)CCCN2)cccc3
• InChI: InChI=1S/C20H24N4O/c1-13-22-18-12-25-19-7-3-2-5-14(19)9-16(18)20(23-13)24-10-15-6-4-8-21-17(15)11-24/h2-3,5,7,15,17,21H,4,6,8-12H2,1H3/t15-,17+/m0/s1
• InChIKey: JFGXITRLSNOUDL-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 2-methyl-4-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17096737
• LogD (pH = 7.4): 1.0407685
• Log P: 3.1683037
• Molar Refractivity: 98.8984 cm^3
• Polarizability: 37.54025 Å^3
• Polar Surface Area: 50.28 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: 2.19
• LOG S: -3.63
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 1