(1S,5R)-3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 826645
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(nc(nc3C)N)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)7-8-25-16-6-5-15(19(25)27)10-24(11-16)18(26)9-17-13(3)22-20(21)23-14(17)4/h7,15-16H,5-6,8-11H2,1-4H3,(H2,21,22,23)/t15-,16+/m0/s1
• InChIKey: WBYIGYARDFVOOL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38825196
• LogD (pH = 7.4): 0.55676174
• Log P: 0.5594095
• Molar Refractivity: 106.1378 cm^3
• Polarizability: 39.71871 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.26
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4