4-(3-chloro-4-methylbenzoyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 653363
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H28ClN3O2/c1-4-23-10-9-20(8-7-18(23)25)14-24(12-11-22(20)3)19(26)16-6-5-15(2)17(21)13-16/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: XTYYSBRBKHHFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylbenzoyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(3-chloro-4-methylbenzoyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(3-chloro-4-methylbenzoyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.030384198
• LogD (pH = 7.4): 1.7017199
• Log P: 2.1086693
• Molar Refractivity: 105.1853 cm^3
• Polarizability: 40.177948 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -4.08
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2