1-ethyl-3-[(3-methoxyphenyl)methyl]-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 752789
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H31N5O3/c1-3-32-26(34)31(19-21-7-4-10-24(17-21)35-2)25(33)27(32)11-15-29(16-12-27)20-23-9-6-14-30(23)22-8-5-13-28-18-22/h4-10,13-14,17-18H,3,11-12,15-16,19-20H2,1-2H3
• InChIKey: RHOIXQQRHRMPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-(3-methoxybenzyl)-8-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.34357893
• LogD (pH = 7.4): 1.5360116
• Log P: 2.5640152
• Molar Refractivity: 144.2404 cm^3
• Polarizability: 52.26222 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.78
• LOG S: -4.04
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 5