(1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 340035
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-2-8-25-17-6-5-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-4-3-7-21-9-14/h3-4,7,9-11,15,17H,2,5-6,8,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: PJNLQQIQVJALSW-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-propyl-3-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0182062
• LogD (pH = 7.4): 1.0264155
• Log P: 1.0265213
• Molar Refractivity: 111.6656 cm^3
• Polarizability: 38.932167 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.24
• LOG S: -3.38
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4