2-(pyridin-4-ylmethyl)-9-(pyrrolidine-1-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 402470
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1)N1CCCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4O3S/c24-18-3-6-19(16-21(18)15-17-4-9-20-10-5-17)7-13-23(14-8-19)27(25,26)22-11-1-2-12-22/h4-5,9-10H,1-3,6-8,11-16H2
• InChIKey: SWZPKAWEPLRNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylmethyl)-9-(pyrrolidine-1-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-4-ylmethyl)-9-(pyrrolidine-1-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-4-ylmethyl)-9-(pyrrolidin-1-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.40906286
• LogD (pH = 7.4): -0.30107778
• Log P: -0.29945815
• Molar Refractivity: 103.5872 cm^3
• Polarizability: 41.09624 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.88
• LOG S: -1.32
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2