(1S,5R)-3-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 479281
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)N)SC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CSc1nc(N)cc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C16H23N5OS/c1-23-16-18-13(17)6-14(19-16)20-8-11-4-5-12(9-20)21(15(11)22)7-10-2-3-10/h6,10-12H,2-5,7-9H2,1H3,(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: YJIGXBCYFVPJAM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[6-amino-2-(methylthio)-4-pyrimidinyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6457095
• LogD (pH = 7.4): 1.9841423
• Log P: 2.3630185
• Molar Refractivity: 94.6699 cm^3
• Polarizability: 35.02765 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.27
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4