3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 470680
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H41N3O4/c1-22(2)25-10-6-23(7-11-25)20-30-17-14-29(15-18-30)27(33)31(28(34)32(29)16-5-19-35-3)21-24-8-12-26(36-4)13-9-24/h6,8-9,12-13,25H,1,5,7,10-11,14-21H2,2-4H3/t25-/m1/s1
• InChIKey: BHPHWCFWBWBKGF-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.096102856
• LogD (pH = 7.4): 1.6963874
• Log P: 3.2894895
• Molar Refractivity: 143.3088 cm^3
• Polarizability: 55.32418 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.25
• LOG S: -4.79
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8