(1S,5R)-6-propyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 406084
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)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)c1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-2-9-25-17-4-3-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-5-7-21-8-6-14/h5-8,10-11,15,17H,2-4,9,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: GWLISIHYRBHNIH-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-propyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-propyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-propyl-3-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0245769
• LogD (pH = 7.4): 1.0264968
• Log P: 1.0265213
• Molar Refractivity: 111.6656 cm^3
• Polarizability: 38.93052 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: 0.05
• LOG S: -3.22
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4