(3R,4S)-4-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase ID: 744280
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c([nH]c2c1cccc2)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H24N4O2/c22-16-12-23-11-15(16)21-7-3-6-20(8-9-21)10-17-18-13-4-1-2-5-14(13)19-17/h1-2,4-5,15-16,22H,3,6-12H2,(H,18,19)/t15-,16-/m0/s1
• InChIKey: ZOASYAJMNSFUEA-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3639095
• LogD (pH = 7.4): -0.51403135
• Log P: 0.39207822
• Molar Refractivity: 88.4609 cm^3
• Polarizability: 35.96786 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -1.99
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 3