methyl 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-9-hydroxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 727935
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: c12c(c(cc(=O)n1CCN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CC2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N3O4/c1-28-21(27)20-17-7-10-22(11-12-24(17)19(26)13-18(20)25)14-15-5-4-9-23-8-3-2-6-16(15)23/h13,15-16,25H,2-12,14H2,1H3/t15-,16+/m0/s1
• InChIKey: QQZCRNGXWFGNQP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-9-hydroxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-9-hydroxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-hydroxy-3-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3541665
• LogD (pH = 7.4): -1.4438963
• Log P: -0.5190629
• Molar Refractivity: 109.5711 cm^3
• Polarizability: 41.672516 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -3.77
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4