9-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 400138
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1(c(=N)n(c2c1cccc2)CC)CC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H26N6O2/c1-2-24-14-5-3-4-6-15(14)25(18(24)20)13-16(26)23-11-7-19(8-12-23)17(27)21-9-10-22-19/h3-6,20,22H,2,7-13H2,1H3,(H,21,27)
• InChIKey: SSRLUEFCOJKFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75547
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.6497817
• LogD (pH = 7.4): -1.9006997
• Log P: -0.7284324
• Molar Refractivity: 114.4159 cm^3
• Polarizability: 39.042576 Å^3
• Polar Surface Area: 91.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.74
• LOG S: -2.58
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3