N-[(2,4-dichloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 724440
• Molecular Formular: C17H23Cl2N3O
• Molecular Mass: 356.29002
• Monoisotopic Mass: 355.12181773
• SMILES: c1(c(cc(cc1C)Cl)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C17H23Cl2N3O/c1-11-6-12(18)7-14(19)13(11)9-21-16(23)15-8-17(10-22-15)2-4-20-5-3-17/h6-7,15,20,22H,2-5,8-10H2,1H3,(H,21,23)
• InChIKey: JSRYUAHOWSDNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(2,4-dichloro-6-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-(2,4-dichloro-6-methylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048152
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.072088
• LogD (pH = 7.4): -2.781778
• Log P: 2.3686054
• Molar Refractivity: 94.1465 cm^3
• Polarizability: 37.061516 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.14
• LOG S: -3.62
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3