3-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 714791
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCn1c(nc2c1cccc2)C
• Canonical SMILES: O=C1NC2(C(=O)N1CCn1c(C)nc3c1cccc3)CCNCC2
• InChI: InChI=1S/C17H21N5O2/c1-12-19-13-4-2-3-5-14(13)21(12)10-11-22-15(23)17(20-16(22)24)6-8-18-9-7-17/h2-5,18H,6-11H2,1H3,(H,20,24)
• InChIKey: LNEYJMGTXQUVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(2-methyl-1,3-benzodiazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.619143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8166904
• LogD (pH = 7.4): -2.4652653
• Log P: -0.0742755
• Molar Refractivity: 88.4759 cm^3
• Polarizability: 35.465004 Å^3
• Polar Surface Area: 79.26 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: 1.44
• LOG S: -2.82
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3