1-[(6-methoxypyridin-3-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 857447
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(cc2)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H26N4O3S/c1-23-16-6-5-15(13-17-16)14-18-7-4-10-20(12-11-18)24(21,22)19-8-2-3-9-19/h5-6,13H,2-4,7-12,14H2,1H3
• InChIKey: OITQHMOQLVHZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8877098
• LogD (pH = 7.4): 0.10744674
• Log P: 0.15986408
• Molar Refractivity: 94.1173 cm^3
• Polarizability: 37.292545 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.37
• LOG S: -1.77
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3