(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 527640
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H26N4O2/c1-15-20(9-22-14-23-15)21(26)25-12-17-3-6-18(25)13-24(11-17)10-16-4-7-19(27-2)8-5-16/h4-5,7-9,14,17-18H,3,6,10-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: CIDLLHURUQLFHP-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(4-methyl-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polarizability: 40.050068 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0304563
• LogD (pH = 7.4): 0.7365173
• Log P: 1.4631057
• Molar Refractivity: 105.1329 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -2.72