N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 591217
• Molecular Formular: C20H28ClN3O
• Molecular Mass: 361.90882
• Monoisotopic Mass: 361.19209021
• SMILES: N1(C(C(=O)NCC2(CC2)c2ccc(cc2)Cl)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCC1(CC1)c1ccc(cc1)Cl)CCNCC2
• InChI: InChI=1S/C20H28ClN3O/c1-24-14-19(8-10-22-11-9-19)12-17(24)18(25)23-13-20(6-7-20)15-2-4-16(21)5-3-15/h2-5,17,22H,6-14H2,1H3,(H,23,25)
• InChIKey: FCJISZALPLTONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6486201
• LogD (pH = 7.4): -1.3989303
• Log P: 2.2020962
• Molar Refractivity: 101.4177 cm^3
• Polarizability: 40.04354 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.61
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4