9-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 469296
• Molecular Formular: C19H28ClN5
• Molecular Mass: 361.91212
• Monoisotopic Mass: 361.2033236
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C19H28ClN5/c1-22-11-12-23(2)19(14-22)7-9-25(10-8-19)13-16-18-15(20)5-4-6-17(18)24(3)21-16/h4-6H,7-14H2,1-3H3
• InChIKey: NVQRSXUXFDIPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-[(4-chloro-1-methylindazol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6581964
• LogD (pH = 7.4): -0.5459649
• Log P: 1.8445915
• Molar Refractivity: 115.5052 cm^3
• Polarizability: 41.66938 Å^3
• Polar Surface Area: 27.54 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: 2.08
• LOG S: -2.61
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 2