1-benzyl-8-[(3,5-dimethylphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 502281
• Molecular Formular: C31H36N4O2
• Molecular Mass: 496.64314
• Monoisotopic Mass: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)C)C)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)C(=O)N(C(=O)N3Cc2ccccc2)CCCc2cccnc2)cc(c1)C
• InChI: InChI=1S/C31H36N4O2/c1-24-18-25(2)20-28(19-24)22-33-16-12-31(13-17-33)29(36)34(15-7-11-26-10-6-14-32-21-26)30(37)35(31)23-27-8-4-3-5-9-27/h3-6,8-10,14,18-21H,7,11-13,15-17,22-23H2,1-2H3
• InChIKey: XQHIJSVRFXNCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(3,5-dimethylphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-[(3,5-dimethylphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-(3,5-dimethylbenzyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6674145
• LogD (pH = 7.4): 3.3452194
• Log P: 4.9679046
• Molar Refractivity: 147.4497 cm^3
• Polarizability: 56.73946 Å^3
• Polar Surface Area: 56.75 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: 4.57
• LOG S: -6.2
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8