1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 695371
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCc1c3c(n[nH]1)CCCC3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H29N5O2/c1-23-13-10-20-18(26)19(23)8-11-24(12-9-19)17(25)7-6-16-14-4-2-3-5-15(14)21-22-16/h2-13H2,1H3,(H,20,26)(H,21,22)
• InChIKey: LXVHPSSGPUZJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2064954
• LogD (pH = 7.4): -0.019723348
• Log P: 0.068565205
• Molar Refractivity: 100.6849 cm^3
• Polarizability: 38.220505 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.52
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3