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

• ChemBase ID: 602341
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C12(N(CCN(C1)Cc1cc(C=C)ccc1)C)CCN(C(=O)CCOC)CC2
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cccc(c1)C=C
• InChI: InChI=1S/C22H33N3O2/c1-4-19-6-5-7-20(16-19)17-24-14-13-23(2)22(18-24)9-11-25(12-10-22)21(26)8-15-27-3/h4-7,16H,1,8-15,17-18H2,2-3H3
• InChIKey: IBADDJJSTZFKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.43055
• LogD (pH = 7.4): 0.19522023
• Log P: 1.7388246
• Molar Refractivity: 111.1018 cm^3
• Polarizability: 43.12792 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.42
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6