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

• ChemBase ID: 478339
• Molecular Formular: C18H32FN3O
• Molecular Mass: 325.4645832
• Monoisotopic Mass: 325.25294088
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCCF)C)CC1)CC1CC1
• Canonical SMILES: FCCCCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H32FN3O/c1-20-12-13-21(10-3-2-9-19)15-18(20)7-6-17(23)22(11-8-18)14-16-4-5-16/h16H,2-15H2,1H3
• InChIKey: BTMWOVDSBAPGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.199522
• LogD (pH = 7.4): -0.72791475
• Log P: 1.1122159
• Molar Refractivity: 91.7012 cm^3
• Polarizability: 35.643265 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: 1.67
• LOG S: -3.0
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6