3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 612029
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5OS/c1-13-18(14(2)22-21-13)5-6-19(25)24-8-15-3-4-17(24)10-23(7-15)9-16-11-26-12-20-16/h11-12,15,17H,3-10H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: CHWYLDRESNIHOR-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17000936
• LogD (pH = 7.4): 1.1019746
• Log P: 1.2130313
• Molar Refractivity: 104.1811 cm^3
• Polarizability: 39.576885 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.09
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5