2-benzyl-9-(pyrrolidine-1-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 688738
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1)N1CCCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O3S/c24-19-8-9-20(17-21(19)16-18-6-2-1-3-7-18)10-14-23(15-11-20)27(25,26)22-12-4-5-13-22/h1-3,6-7H,4-5,8-17H2
• InChIKey: FEVRCXCFVILSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(pyrrolidine-1-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-(pyrrolidine-1-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-(pyrrolidin-1-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9182133
• LogD (pH = 7.4): 0.91821426
• Log P: 0.91821426
• Molar Refractivity: 105.7441 cm^3
• Polarizability: 41.976433 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.61
• LOG S: -2.58
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2