2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-methylquinolin-4-ol

• ChemBase ID: 632223
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c12c(nc(cc1O)CN1C[C@H]3N(CCC1)CCC3)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H25N3O/c1-14-5-6-18-17(10-14)19(23)11-15(20-18)12-21-7-3-9-22-8-2-4-16(22)13-21/h5-6,10-11,16H,2-4,7-9,12-13H2,1H3,(H,20,23)/t16-/m0/s1
• InChIKey: DZKZKMBKQXWJOX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-6-methylquinolin-4-ol
• Synonyms: 2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.961662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7762026
• LogD (pH = 7.4): -0.11033239
• Log P: 2.0245988
• Molar Refractivity: 93.1486 cm^3
• Polarizability: 37.52707 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.01
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2