(3R,4S)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase ID: 848183
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(CC2=Cc3c(OC2)ccc(c3)Cl)CCC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H25ClN2O3/c20-16-2-3-19-15(9-16)8-14(11-25-19)10-21-4-1-5-22(7-6-21)17-12-24-13-18(17)23/h2-3,8-9,17-18,23H,1,4-7,10-13H2/t17-,18-/m0/s1
• InChIKey: FPSIVMDRFZWFBY-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.426948
• LogD (pH = 7.4): 0.34618002
• Log P: 1.5701098
• Molar Refractivity: 99.6054 cm^3
• Polarizability: 38.821262 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -3.71
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3