9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 781343
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc(oc2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H30N4O2/c1-15-20-17(13-25-15)12-22-10-9-21(2)19(14-22)6-5-18(24)23(8-7-19)11-16-3-4-16/h13,16H,3-12,14H2,1-2H3
• InChIKey: PGVNVVRKKVCMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Log P: 0.2048048
• Molar Refractivity: 96.8315 cm^3
• Polarizability: 37.773914 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.646364
• LogD (pH = 7.4): -0.89023966

供应商提供(Chembridge)

• Log P: 0.13
• LOG S: -3.15
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0