8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 346017
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)9-13-31-26(33)30(19-21-6-5-12-28-18-21)25(32)27(31)10-14-29(15-11-27)24-16-22-7-3-4-8-23(22)17-24/h3-8,12,18,20,24H,9-11,13-17,19H2,1-2H3
• InChIKey: VGPJHKVXOHZEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07126374
• LogD (pH = 7.4): 1.5420436
• Log P: 3.4825935
• Molar Refractivity: 129.5557 cm^3
• Polarizability: 50.08751 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -5.23
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5