7-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 599229
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H19ClN4O2/c1-19-9-16(23-15(19)22)6-7-21(10-16)8-12-14-11(17)4-3-5-13(14)20(2)18-12/h3-5H,6-10H2,1-2H3
• InChIKey: QAWKUHYIHMDVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-[(4-chloro-1-methylindazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13598758
• LogD (pH = 7.4): 1.4762179
• Log P: 1.6121727
• Molar Refractivity: 98.5155 cm^3
• Polarizability: 34.989853 Å^3
• Polar Surface Area: 50.6 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: 1.8
• LOG S: -2.17
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2