1-benzyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 417124
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C30H34N4O3/c1-24(20-27-12-7-19-37-27)22-32-17-13-30(14-18-32)28(35)33(16-6-11-25-10-5-15-31-21-25)29(36)34(30)23-26-8-3-2-4-9-26/h2-5,7-10,12,15,19-21H,6,11,13-14,16-18,22-23H2,1H3/b24-20+
• InChIKey: GYVUQADQJASUNA-HIXSDJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-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): 1.148575
• LogD (pH = 7.4): 3.013625
• Log P: 3.8545854
• Molar Refractivity: 144.3588 cm^3
• Polarizability: 55.42423 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.73
• LOG S: -5.32
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 9