2-(4-{6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-7-methanesulfonyl-4-methylquinazoline

• ChemBase ID: 523966
• Molecular Formular: C23H30N4O3S
• Molecular Mass: 442.5743
• Monoisotopic Mass: 442.20386184
• SMILES: N1(C(=O)C2CCN(c3nc4c(c(n3)C)ccc(S(=O)(=O)C)c4)CC2)C2CC(C1)CCC2
• Canonical SMILES: O=C(N1CC2CC1CCC2)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H30N4O3S/c1-15-20-7-6-19(31(2,29)30)13-21(20)25-23(24-15)26-10-8-17(9-11-26)22(28)27-14-16-4-3-5-18(27)12-16/h6-7,13,16-18H,3-5,8-12,14H2,1-2H3
• InChIKey: AHPJNYZRSBEGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-7-methanesulfonyl-4-methylquinazoline
• IUPAC Traditional name: 2-(4-{6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-7-methanesulfonyl-4-methylquinazoline
• Synonyms: 2-[4-(6-azabicyclo[3.2.1]oct-6-ylcarbonyl)-1-piperidinyl]-4-methyl-7-(methylsulfonyl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.143089
• LogD (pH = 7.4): 2.1432314
• Log P: 2.143233
• Molar Refractivity: 120.9209 cm^3
• Polarizability: 47.898804 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -4.21
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2