3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 449377
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H22ClN3O2/c1-20-9-3-8-19-16(23)17(20)6-10-21(11-7-17)15(22)13-4-2-5-14(18)12-13/h2,4-5,12H,3,6-11H2,1H3,(H,19,23)
• InChIKey: RWSJVFIVHPRHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(3-chlorobenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.308733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2908851
• LogD (pH = 7.4): 0.4210696
• Log P: 0.9133878
• Molar Refractivity: 90.9254 cm^3
• Polarizability: 34.74466 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1