(1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 345775
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H25N3OS/c25-21(18-6-5-16-2-1-3-17(16)8-18)24-10-15-4-7-20(24)12-23(9-15)11-19-13-26-14-22-19/h5-6,8,13-15,20H,1-4,7,9-12H2/t15-,20+/m0/s1
• InChIKey: MHYJFGSCSKAJIG-MGPUTAFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.057273
• LogD (pH = 7.4): 3.1010106
• Log P: 3.1608672
• Molar Refractivity: 104.9813 cm^3
• Polarizability: 39.966778 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -3.56
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3