(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 648545
• Molecular Formular: C21H20ClN5O2
• Molecular Mass: 409.8688
• Monoisotopic Mass: 409.13055259
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(Cc1n(c3ncccn3)ccc1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H20ClN5O2/c1-29-19-6-5-14(10-17(19)22)27-16-11-18(20(27)28)25(13-16)12-15-4-2-9-26(15)21-23-7-3-8-24-21/h2-10,16,18H,11-13H2,1H3/t16-,18-/m0/s1
• InChIKey: JAEYFRZHLAWPDF-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.394157
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2085614
• LogD (pH = 7.4): 2.7488878
• Log P: 2.762796
• Molar Refractivity: 119.9296 cm^3
• Polarizability: 42.187252 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.47
• LOG S: -2.9
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4