N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 712781
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1N(CC2(C1)CCNCC2)C)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccc3c(c1)n(C)c(=O)n3C)CCNCC2
• InChI: InChI=1S/C20H29N5O2/c1-23-13-20(6-8-21-9-7-20)11-17(23)18(26)22-12-14-4-5-15-16(10-14)25(3)19(27)24(15)2/h4-5,10,17,21H,6-9,11-13H2,1-3H3,(H,22,26)
• InChIKey: USJZOKSBPFHUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.218014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.6116447
• LogD (pH = 7.4): -3.3623047
• Log P: 0.29230487
• Molar Refractivity: 104.959 cm^3
• Polarizability: 40.502003 Å^3
• Polar Surface Area: 67.92 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: 0.11
• LOG S: -3.31
• Polar Surface Area: 71.3 Å^2
• Rotatable Bonds: 3