butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase ID: 841345
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: N1(C(=O)OCCCC)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCCCOC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H29N3O3/c1-4-5-12-22-15(21)19-11-10-18(3)16(13-19)7-6-14(20)17(2)9-8-16/h4-13H2,1-3H3
• InChIKey: IXEYXURGAAIIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC Traditional name: butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• Synonyms: butyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.67
• LOG S: -2.9
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.437501
• LogD (pH = 7.4): 0.26163578
• Log P: 0.7234109
• Molar Refractivity: 85.4174 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0