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

• ChemBase ID: 672486
• Molecular Formular: C16H23FN4O
• Molecular Mass: 306.3784232
• Monoisotopic Mass: 306.1855896
• SMILES: N1(c2c(F)cncc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ccncc1F
• InChI: InChI=1S/C16H23FN4O/c1-19-8-6-16(5-3-15(19)22)12-21(10-9-20(16)2)14-4-7-18-11-13(14)17/h4,7,11H,3,5-6,8-10,12H2,1-2H3
• InChIKey: YKJNPSXVHVTRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoropyridin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(3-fluoropyridin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(3-fluoro-4-pyridinyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3307202
• LogD (pH = 7.4): -0.26212016
• Log P: 0.3694761
• Molar Refractivity: 84.207 cm^3
• Polarizability: 31.78378 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.4
• LOG S: -2.63
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1