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

• ChemBase ID: 680888
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)Nc2cc(ccc2)CC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H26N4OS/c1-2-15-4-3-5-17(8-15)22-20(25)24-10-16-6-7-19(24)12-23(9-16)11-18-13-26-14-21-18/h3-5,8,13-14,16,19H,2,6-7,9-12H2,1H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: SJHNBLSWBNLRBK-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.386676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0075886
• LogD (pH = 7.4): 3.0969193
• Log P: 3.1646965
• Molar Refractivity: 106.2036 cm^3
• Polarizability: 40.275314 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