(3R,4S)-4-(1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase ID: 308735
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCCNCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCNCCC1
• InChI: InChI=1S/C9H18N2O2/c12-9-7-13-6-8(9)11-4-1-2-10-3-5-11/h8-10,12H,1-7H2/t8-,9-/m0/s1
• InChIKey: OMLCKZIESCBVHS-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-(1,4-diazepan-1-yl)oxolan-3-ol
• Synonyms: trans-4-(1,4-diazepan-1-yl)tetrahydro-3-furanol

Database IDs

• CAS Number: 1212102-23-2
• MDL Number: MFCD12198476

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5514045
• LogD (pH = 7.4): -3.71018
• Log P: -1.0748675
• Molar Refractivity: 50.3161 cm^3
• Polarizability: 20.221697 Å^3
• Polar Surface Area: 44.73 Å^2