3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 789661
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)CCc2c(ncs2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCc1scnc1C
• InChI: InChI=1S/C20H26N4OS/c1-15-19(26-14-22-15)7-8-20(25)24-11-16-5-6-18(24)13-23(10-16)12-17-4-2-3-9-21-17/h2-4,9,14,16,18H,5-8,10-13H2,1H3/t16-,18+/m0/s1
• InChIKey: GMLVXMLZASYBKD-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23027746
• LogD (pH = 7.4): 1.3434792
• Log P: 1.624053
• Molar Refractivity: 103.1252 cm^3
• Polarizability: 40.089523 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -1.73
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5