N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 663862
• Molecular Formular: C23H35N3O
• Molecular Mass: 369.5435
• Monoisotopic Mass: 369.27801276
• SMILES: N1C(C(=O)NCC2(c3cc(cc(c3)C)C)CCCC2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H35N3O/c1-17-11-18(2)13-19(12-17)23(5-3-4-6-23)16-26-21(27)20-14-22(15-25-20)7-9-24-10-8-22/h11-13,20,24-25H,3-10,14-16H2,1-2H3,(H,26,27)
• InChIKey: HWXZMDIUVJIMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.897417
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3098
• LogD (pH = 7.4): -2.0203097
• Log P: 3.1309836
• Molar Refractivity: 110.6026 cm^3
• Polarizability: 43.572853 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.13
• LOG S: -4.57
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4