1-{4-[(4-chlorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one

• ChemBase ID: 370788
• Molecular Formular: C20H30ClN3O2
• Molecular Mass: 379.9241
• Monoisotopic Mass: 379.2026549
• SMILES: C12(N(CCN(C1)Cc1ccc(Cl)cc1)C)CCN(C(=O)CCOC)CC2
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-22-12-13-23(15-17-3-5-18(21)6-4-17)16-20(22)8-10-24(11-9-20)19(25)7-14-26-2/h3-6H,7-16H2,1-2H3
• InChIKey: XQBQTJRZKBEIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one
• Synonyms: 4-(4-chlorobenzyl)-9-(3-methoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3109355
• LogD (pH = 7.4): 0.43168104
• Log P: 1.6061672
• Molar Refractivity: 106.2203 cm^3
• Polarizability: 41.46645 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.58
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5