8-(cyclohex-3-en-1-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 322784
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)CCCc1cccnc1)C
• InChI: InChI=1S/C26H38N4O2/c1-21(2)19-30-25(32)29(15-7-11-22-10-6-14-27-18-22)24(31)26(30)12-16-28(17-13-26)20-23-8-4-3-5-9-23/h3-4,6,10,14,18,21,23H,5,7-9,11-13,15-17,19-20H2,1-2H3
• InChIKey: OIADYALVVVNBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(cyclohex-3-en-1-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(cyclohex-3-en-1-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(3-cyclohexen-1-ylmethyl)-1-isobutyl-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): -0.060103808
• LogD (pH = 7.4): 0.97020274
• Log P: 3.4887803
• Molar Refractivity: 128.7479 cm^3
• Polarizability: 49.617912 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: 3.47
• LOG S: -4.67
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7