1-(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}benzenesulfonyl)pyrrolidin-3-amine

• ChemBase ID: 372444
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)N2CCC3(OCC3)CC2)ccc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C18H25N3O4S/c19-15-4-8-21(13-15)26(23,24)16-3-1-2-14(12-16)17(22)20-9-5-18(6-10-20)7-11-25-18/h1-3,12,15H,4-11,13,19H2
• InChIKey: FEZRQHABBOZJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}benzenesulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}benzenesulfonyl)pyrrolidin-3-amine
• Synonyms: 1-{[3-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)phenyl]sulfonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7220626
• LogD (pH = 7.4): -2.6693194
• Log P: -0.75077116
• Molar Refractivity: 98.659 cm^3
• Polarizability: 38.772816 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.81
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 2