8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 658694
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H35N5O2/c1-29(2)24-10-8-22(9-11-24)6-4-18-31-20-14-27(15-21-31)25(33)32(26(34)30(27)3)19-5-7-23-12-16-28-17-13-23/h4,6,8-13,16-17H,5,7,14-15,18-21H2,1-3H3/b6-4+
• InChIKey: UFWHQUSUBGPREV-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08679885
• LogD (pH = 7.4): 1.8357944
• Log P: 2.9345481
• Molar Refractivity: 137.5019 cm^3
• Polarizability: 51.946087 Å^3
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -5.53
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 7