(1R,9S)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 846605
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CCC2)C)N)C#N)c1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)c1c(C#N)c(N)nc2c1[C@H]1CCC[C@@H](C2)N1C
• InChI: InChI=1S/C21H24N4O2/c1-25-14-5-3-7-18(25)20-17(11-14)24-21(23)16(12-22)19(20)13-4-2-6-15(10-13)27-9-8-26/h2,4,6,10,14,18,26H,3,5,7-9,11H2,1H3,(H2,23,24)/t14-,18+/m0/s1
• InChIKey: JSNJXZMCHXAXME-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: (1R,9S)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• Synonyms: (5R*,9S*)-2-amino-4-[3-(2-hydroxyethoxy)phenyl]-11-methyl-5,6,7,8,9,10-hexahydro-5,9-epiminocycloocta[b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102156
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3115916
• LogD (pH = 7.4): 1.4530634
• Log P: 2.1576622
• Molar Refractivity: 105.2852 cm^3
• Polarizability: 41.21459 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -3.21
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 4