(1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 631726
• Molecular Formular: C20H24N6OS
• Molecular Mass: 396.50916
• Monoisotopic Mass: 396.17323042
• SMILES: c12c(C(=O)N3[C@H]4CN(Cc5ncsc5)C[C@@H](C3)CC4)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C20H24N6OS/c1-13-5-14(2)26-19(23-13)18(6-22-26)20(27)25-8-15-3-4-17(25)10-24(7-15)9-16-11-28-12-21-16/h5-6,11-12,15,17H,3-4,7-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MYPVNMYDYBFBGR-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 5,7-dimethyl-3-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13729638
• LogD (pH = 7.4): 1.1139952
• Log P: 1.16384
• Molar Refractivity: 119.5569 cm^3
• Polarizability: 40.957287 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.9
• LOG S: -2.63
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3