1-benzyl-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 459020
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1c(OC)cccc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C30H32N4O3/c1-37-27-15-6-5-12-25(27)13-9-19-32-20-16-30(17-21-32)28(35)33(23-26-14-7-8-18-31-26)29(36)34(30)22-24-10-3-2-4-11-24/h2-15,18H,16-17,19-23H2,1H3/b13-9+
• InChIKey: AWMBCVZHCZNKGQ-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.157728
• LogD (pH = 7.4): 2.9469535
• Log P: 3.741548
• Molar Refractivity: 144.2709 cm^3
• Polarizability: 55.553673 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.27
• LOG S: -4.74
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7