N-[(2,5-dichlorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 576398
• Molecular Formular: C17H23Cl2N3O
• Molecular Mass: 356.29002
• Monoisotopic Mass: 355.12181773
• SMILES: N1(C(C(=O)NCc2c(ccc(c2)Cl)Cl)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1cc(Cl)ccc1Cl)CCNCC2
• InChI: InChI=1S/C17H23Cl2N3O/c1-22-11-17(4-6-20-7-5-17)9-15(22)16(23)21-10-12-8-13(18)2-3-14(12)19/h2-3,8,15,20H,4-7,9-11H2,1H3,(H,21,23)
• InChIKey: IDSAJYGFKKFRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dichlorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(2,5-dichlorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-(2,5-dichlorobenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5802827
• LogD (pH = 7.4): -1.3313857
• Log P: 2.238232
• Molar Refractivity: 94.4 cm^3
• Polarizability: 37.131584 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.5
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3