N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 776073
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1n(c2c(c1CNC(=O)C1NCC3(C1)CCNCC3)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C19H27N5O/c1-2-24-17-6-4-3-5-14(17)16(23-24)12-21-18(25)15-11-19(13-22-15)7-9-20-10-8-19/h3-6,15,20,22H,2,7-13H2,1H3,(H,21,25)
• InChIKey: NQVDBFVIXSFVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylindazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.878521
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9086328
• LogD (pH = 7.4): -4.6186814
• Log P: 0.53211236
• Molar Refractivity: 108.9532 cm^3
• Polarizability: 39.470757 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -2.31
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4