(3R,4S)-4-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase ID: 562111
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2)11-16-10-15(4-5-19(16)25-20)12-21-6-3-7-22(9-8-21)17-13-24-14-18(17)23/h4-5,10,17-18,23H,3,6-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PHNTXVVOSIUHKS-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5189203
• LogD (pH = 7.4): 0.24148622
• Log P: 1.6120225
• Molar Refractivity: 99.0532 cm^3
• Polarizability: 38.880886 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: 2.63
• LOG S: -2.96
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3