methyl (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase ID: 324724
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2[C@H](C(=O)OC)CCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C22H30N4O3/c1-4-29-17-7-8-19-18(14-17)15(2)23-22(24-19)25-12-9-16(10-13-25)26-11-5-6-20(26)21(27)28-3/h7-8,14,16,20H,4-6,9-13H2,1-3H3/t20-/m0/s1
• InChIKey: OFKPJKOKEMASBE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8691313
• LogD (pH = 7.4): 2.5009685
• Log P: 2.8108366
• Molar Refractivity: 112.5695 cm^3
• Polarizability: 44.3952 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.03
• LOG S: -5.02
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3