(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 322757
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H26N6O/c1-3-18-20-6-15(7-21-18)19(26)25-9-14-4-5-16(25)10-24(8-14)11-17-13(2)22-12-23-17/h6-7,12,14,16H,3-5,8-11H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: VBNCYASFVCGGFT-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7406158
• LogD (pH = 7.4): 0.0711411
• Log P: 0.46389583
• Molar Refractivity: 100.7533 cm^3
• Polarizability: 37.964886 Å^3
• Polar Surface Area: 78.01 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: -0.49
• LOG S: -2.68
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4