(1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 549569
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cnc(nc1)c1occc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-24-8-6-23-13-15-4-5-17(23)14-22(11-15)12-16-9-20-19(21-10-16)18-3-2-7-25-18/h2-3,7,9-10,15,17H,4-6,8,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: SLVXOEZVDBZQRM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-{[2-(2-furyl)-5-pyrimidinyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6742313
• LogD (pH = 7.4): 0.0056325365
• Log P: 1.6615233
• Molar Refractivity: 107.982 cm^3
• Polarizability: 38.235733 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.72
• LOG S: -1.3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6