[(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase ID: 542405
• Molecular Formular: C22H31N3S
• Molecular Mass: 369.56664
• Monoisotopic Mass: 369.22386901
• SMILES: c1(cc(sc1)CN1CCN(C2Cc3c(C2)cccc3)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N3S/c1-23(2)15-18-12-22(26-17-18)16-24-8-5-9-25(11-10-24)21-13-19-6-3-4-7-20(19)14-21/h3-4,6-7,12,17,21H,5,8-11,13-16H2,1-2H3
• InChIKey: YNJLESZYXXSXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• Synonyms: 1-(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2965074
• LogD (pH = 7.4): 0.9187325
• Log P: 3.78879
• Molar Refractivity: 113.2962 cm^3
• Polarizability: 43.663464 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -3.77
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5