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

• ChemBase ID: 470113
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CCCc1nc3c(n1C)cccc3)CCNCC2
• InChI: InChI=1S/C18H23N5O2/c1-22-14-6-3-2-5-13(14)20-15(22)7-4-12-23-16(24)18(21-17(23)25)8-10-19-11-9-18/h2-3,5-6,19H,4,7-12H2,1H3,(H,21,25)
• InChIKey: VPVBYWPDGLWZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.573995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9249277
• LogD (pH = 7.4): -2.0463243
• Log P: 0.31346112
• Molar Refractivity: 93.3402 cm^3
• Polarizability: 37.304375 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.11
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4