N-ethyl-3-methyl-3,9-diazaspiro[5.6]dodecane-9-carboxamide

• ChemBase ID: 434680
• Molecular Formular: C14H27N3O
• Molecular Mass: 253.38368
• Monoisotopic Mass: 253.2154125
• SMILES: C(=O)(N1CCC2(CCN(CC2)C)CCC1)NCC
• Canonical SMILES: CCNC(=O)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C14H27N3O/c1-3-15-13(18)17-9-4-5-14(8-12-17)6-10-16(2)11-7-14/h3-12H2,1-2H3,(H,15,18)
• InChIKey: BTSIYRBNCCHGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-3,9-diazaspiro[5.6]dodecane-9-carboxamide
• IUPAC Traditional name: N-ethyl-3-methyl-3,9-diazaspiro[5.6]dodecane-9-carboxamide
• Synonyms: N-ethyl-3-methyl-3,9-diazaspiro[5.6]dodecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8497715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6712394
• LogD (pH = 7.4): -1.7651199
• Log P: 0.789107
• Molar Refractivity: 74.8729 cm^3
• Polarizability: 28.927107 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.91
• LOG S: -2.68
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1