(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,4-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 354067
• Molecular Formular: C21H23ClN2O4
• Molecular Mass: 402.87132
• Monoisotopic Mass: 402.13463491
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(cc(cc1)OC)OC)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H23ClN2O4/c1-26-16-6-4-13(20(10-16)28-3)11-23-12-15-9-18(23)21(25)24(15)17-8-14(22)5-7-19(17)27-2/h4-8,10,15,18H,9,11-12H2,1-3H3/t15-,18-/m0/s1
• InChIKey: PCRUZFSPRHONEO-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,4-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,4-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-(2,4-dimethoxybenzyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.342747
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5095246
• LogD (pH = 7.4): 2.8052204
• Log P: 2.810658
• Molar Refractivity: 106.6158 cm^3
• Polarizability: 41.671295 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.86
• LOG S: -2.33
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3