1-{[(2R,5S)-5-[(3,4-dimethoxyphenyl)methyl]oxolan-2-yl]methyl}-4-methyl-1,4-diazepane

• ChemBase ID: 772136
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C[C@@H]2O[C@H](Cc3cc(c(cc3)OC)OC)CC2)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OC)C[C@@H]1CC[C@@H](O1)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H32N2O3/c1-21-9-4-10-22(12-11-21)15-18-7-6-17(25-18)13-16-5-8-19(23-2)20(14-16)24-3/h5,8,14,17-18H,4,6-7,9-13,15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ZIHYIIFXSGJJRV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2R,5S)-5-[(3,4-dimethoxyphenyl)methyl]oxolan-2-yl]methyl}-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-{[(2R,5S)-5-[(3,4-dimethoxyphenyl)methyl]oxolan-2-yl]methyl}-4-methyl-1,4-diazepane
• Synonyms: 1-{[(2R*,5S*)-5-(3,4-dimethoxybenzyl)tetrahydrofuran-2-yl]methyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2480643
• LogD (pH = 7.4): 0.31377277
• Log P: 2.2733967
• Molar Refractivity: 101.1225 cm^3
• Polarizability: 39.67246 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -2.42
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6