1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 674447
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCN(Cc2cc3c(OCO3)cc2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H25N3O4S/c21-25(22,19-7-1-2-8-19)20-9-3-6-18(10-11-20)13-15-4-5-16-17(12-15)24-14-23-16/h4-5,12H,1-3,6-11,13-14H2
• InChIKey: BSDTXEZCGXMFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.68499607
• LogD (pH = 7.4): 0.48053068
• Log P: 0.56398374
• Molar Refractivity: 95.2644 cm^3
• Polarizability: 38.14277 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -1.2
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2