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

• ChemBase ID: 821398
• Molecular Formular: C18H30F3N3O
• Molecular Mass: 361.4455096
• Monoisotopic Mass: 361.23409726
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCC(F)(F)F)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCCC(F)(F)F)CCN2C
• InChI: InChI=1S/C18H30F3N3O/c1-22-11-12-23(9-2-6-18(19,20)21)14-17(22)7-5-16(25)24(10-8-17)13-15-3-4-15/h15H,2-14H2,1H3
• InChIKey: MTBCRVYOTIDZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3364557
• LogD (pH = 7.4): 0.27727583
• Log P: 1.8479643
• Molar Refractivity: 92.2479 cm^3
• Polarizability: 35.174114 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -3.44
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6