1,9-dimethyl-4-(pyridine-3-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 467461
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1cnccc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H24N4O3S/c1-18-9-7-16(6-5-15(18)21)13-20(11-10-19(16)2)24(22,23)14-4-3-8-17-12-14/h3-4,8,12H,5-7,9-11,13H2,1-2H3
• InChIKey: ILNWSGRCARAGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-(pyridine-3-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-(pyridine-3-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-(pyridin-3-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1994116
• LogD (pH = 7.4): -0.9369813
• Log P: -0.82788676
• Molar Refractivity: 91.5133 cm^3
• Polarizability: 36.28122 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -2.5
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 1