9-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 506939
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCn1cnc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c1-22-13-9-20-18(26)19(22)7-11-23(12-8-19)17(25)6-10-24-14-21-15-4-2-3-5-16(15)24/h2-5,14H,6-13H2,1H3,(H,20,26)
• InChIKey: XTDRYLYOSIISKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[3-(1,3-benzodiazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[3-(1H-benzimidazol-1-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7615747
• LogD (pH = 7.4): -0.27785367
• Log P: -0.18326928
• Molar Refractivity: 98.5902 cm^3
• Polarizability: 39.22634 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.4
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3