1-(6-hydroxy-4-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 586012
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C20H22N2O2S/c1-14(23)22-10-9-21(12-16(24)13-22)11-15-5-4-7-18-17-6-2-3-8-19(17)25-20(15)18/h2-8,16,24H,9-13H2,1H3
• InChIKey: NBYVIZNJHKUOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-acetyl-4-(dibenzo[b,d]thien-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4516674
• LogD (pH = 7.4): 1.3145351
• Log P: 2.329929
• Molar Refractivity: 100.4589 cm^3
• Polarizability: 41.400616 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -5.23
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2