(1S,5R)-3-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 464009
• Molecular Formular: C21H25FN6O
• Molecular Mass: 396.4612032
• Monoisotopic Mass: 396.20738767
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)ncc(c1N1CCCC1)F
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C21H25FN6O/c22-18-11-24-21(25-19(18)26-9-3-4-10-26)27-12-15-6-7-17(14-27)28(20(15)29)13-16-5-1-2-8-23-16/h1-2,5,8,11,15,17H,3-4,6-7,9-10,12-14H2/t15-,17+/m0/s1
• InChIKey: NUHYNWRJYGILTA-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2975974
• LogD (pH = 7.4): 2.431555
• Log P: 2.4335084
• Molar Refractivity: 109.0746 cm^3
• Polarizability: 40.33634 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -3.17
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4