(1R,5R)-6-(cyclobutylmethyl)-3-[5-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 862429
• Molecular Formular: C19H30N4
• Molecular Mass: 314.4683
• Monoisotopic Mass: 314.24704698
• SMILES: N1(c2c(C(C)C)cncn2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CC(c1cncnc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C19H30N4/c1-14(2)18-8-20-13-21-19(18)23-11-16-6-7-17(12-23)22(10-16)9-15-4-3-5-15/h8,13-17H,3-7,9-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IIXKEUBBGUKGGT-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(5-isopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-(5-isopropyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20332229
• LogD (pH = 7.4): 1.5574354
• Log P: 3.6395977
• Molar Refractivity: 96.0697 cm^3
• Polarizability: 36.566277 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -3.55
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4