7-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 354103
• Molecular Formular: C14H15N5O4S
• Molecular Mass: 349.365
• Monoisotopic Mass: 349.08447499
• SMILES: S(=O)(=O)(c1c2nnn(c2ccc1)C)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)S(=O)(=O)c1cccc2c1nnn2C
• InChI: InChI=1S/C14H15N5O4S/c1-18-9-3-2-4-10(12(9)16-17-18)24(22,23)19-6-5-14(8-19)7-11(20)15-13(14)21/h2-4H,5-8H2,1H3,(H,15,20,21)
• InChIKey: AFDJNYSMQZWXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(1-methyl-1,2,3-benzotriazol-4-ylsulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(1-methyl-1H-1,2,3-benzotriazol-4-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109927
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6518675
• LogD (pH = 7.4): -0.6526933
• Log P: -0.65185684
• Molar Refractivity: 94.3641 cm^3
• Polarizability: 33.6412 Å^3
• Polar Surface Area: 114.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -2.43
• Polar Surface Area: 114.26 Å^2
• Rotatable Bonds: 1