9-(cyclopropylmethyl)-4-(1-ethylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 644107
• Molecular Formular: C21H38N4O
• Molecular Mass: 362.55262
• Monoisotopic Mass: 362.30456186
• SMILES: N1(C(=O)CCC2(N(CCN(C2)C2CCN(CC2)CC)C)CC1)CC1CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H38N4O/c1-3-23-11-7-19(8-12-23)25-15-14-22(2)21(17-25)9-6-20(26)24(13-10-21)16-18-4-5-18/h18-19H,3-17H2,1-2H3
• InChIKey: KKKGDTRPKQLTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-4-(1-ethylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-4-(1-ethylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-4-(1-ethylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.6002855
• LogD (pH = 7.4): -2.6312902
• Log P: 0.71751773
• Molar Refractivity: 107.7907 cm^3
• Polarizability: 42.285046 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.35
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4