3-(1H-1,3-benzodiazole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 520612
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H23N5O2/c1-22-10-4-9-19-17(25)18(22)7-11-23(12-8-18)16(24)15-20-13-5-2-3-6-14(13)21-15/h2-3,5-6H,4,7-12H2,1H3,(H,19,25)(H,20,21)
• InChIKey: VUNFSYHMYCNRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(1H-benzimidazol-2-ylcarbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.82288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2236927
• LogD (pH = 7.4): -0.5288785
• Log P: -0.26559573
• Molar Refractivity: 94.5083 cm^3
• Polarizability: 37.182957 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.19
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 1