9-methyl-3-(2-propylpyridine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 632997
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1CCC2(CCN(C(=O)CC2)C)CC1)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H29N3O2/c1-3-4-17-15-16(6-11-21-17)19(25)23-13-9-20(10-14-23)7-5-18(24)22(2)12-8-20/h6,11,15H,3-5,7-10,12-14H2,1-2H3
• InChIKey: HLWPTCRAOYZVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-(2-propylpyridine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-methyl-3-(2-propylpyridine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 9-methyl-3-(2-propylisonicotinoyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4938949
• LogD (pH = 7.4): 1.503126
• Log P: 1.503245
• Molar Refractivity: 98.5094 cm^3
• Polarizability: 37.72038 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.12
• LOG S: -2.66
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3