N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 771762
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1c(noc1CN(C(=O)C1N(CC2(C1)CCNCC2)C)C)c1cc(ccc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1onc(n1)c1cccc(c1)C)C)CCNCC2
• InChI: InChI=1S/C21H29N5O2/c1-15-5-4-6-16(11-15)19-23-18(28-24-19)13-25(2)20(27)17-12-21(14-26(17)3)7-9-22-10-8-21/h4-6,11,17,22H,7-10,12-14H2,1-3H3
• InChIKey: OLOPYPDIADWBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6357203
• LogD (pH = 7.4): -1.3066332
• Log P: 2.1460273
• Molar Refractivity: 120.0825 cm^3
• Polarizability: 42.379543 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -3.84
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4