(1S,5R)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 335845
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)Nc2c(CC)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H26N4OS/c1-2-16-5-3-4-6-19(16)22-20(25)24-10-15-7-8-18(24)12-23(9-15)11-17-13-26-14-21-17/h3-6,13-15,18H,2,7-12H2,1H3,(H,22,25)/t15-,18+/m0/s1
• InChIKey: CSKRWSAGOGXAIW-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0041192
• LogD (pH = 7.4): 3.0963764
• Log P: 3.1646965
• Molar Refractivity: 106.2036 cm^3
• Polarizability: 40.27588 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.87
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4